1-(3-aminoazetidin-1-yl)-3,3-dimethylbutan-1-one;5-(azetidin-3-ylmethylsulfonyl)-N-(5-fluoro-6-methyl-2-pyridinyl)-2-methoxybenzamide;N-(5-fluoro-6-methyl-2-pyridinyl)-2-methoxy-5-[(1-methylazetidin-3-yl)methylsulfonyl]benzamide;N-(5-fluoro-6-methyl-2-pyridinyl)-2-methoxy-5-[[1-[(2-methylpropan-2-yl)oxymethyl]azetidin-3-yl]methylsulfonyl]benzamide;3-[(5-fluoro-4-methylpyrimidin-2-yl)carbamoyl]-4-methoxybenzenesulfonyl chloride

C82H101ClF4N14O18S4 — CID 161179894

IUPAC1-(3-aminoazetidin-1-yl)-3,3-dimethylbutan-1-one;5-(azetidin-3-ylmethylsulfonyl)-N-(5-fluoro-6-methyl-2-pyridinyl)-2-methoxybenzamide;N-(5-fluoro-6-methyl-2-pyridinyl)-2-methoxy-5-[(1-methylazetidin-3-yl)methylsulfonyl]benzamide;N-(5-fluoro-6-methyl-2-pyridinyl)-2-methoxy-5-[[1-[(2-methylpropan-2-yl)oxymethyl]azetidin-3-yl]methylsulfonyl]benzamide;3-[(5-fluoro-4-methylpyrimidin-2-yl)carbamoyl]-4-methoxybenzenesulfonyl chloride
SMILESCC(C)(C)CC(=O)N1CC(N)C1.COc1ccc(S(=O)(=O)CC2CN(C)C2)cc1C(=O)Nc1ccc(F)c(C)n1.COc1ccc(S(=O)(=O)CC2CN(COC(C)(C)C)C2)cc1C(=O)Nc1ccc(F)c(C)n1.COc1ccc(S(=O)(=O)CC2CNC2)cc1C(=O)Nc1ccc(F)c(C)n1.COc1ccc(S(=O)(=O)Cl)cc1C(=O)Nc1ncc(F)c(C)n1
InChIInChI=1S/C23H30FN3O5S.C19H22FN3O4S.C18H20FN3O4S.C13H11ClFN3O4S.C9H18N2O/c1-15-19(24)7-9-21(25-15)26-22(28)18-10-17(6-8-20(18)31-5)33(29,30)13-16-11-27(12-16)14-32-23(2,3)4;1-12-16(20)5-7-18(21-12)22-19(24)15-8-14(4-6-17(15)27-3)28(25,26)11-13-9-23(2)10-13;1-11-15(19)4-6-17(21-11)22-18(23)14-7-13(3-5-16(14)26-2)27(24,25)10-12-8-20-9-12;1-7-10(15)6-16-13(17-7)18-12(19)9-5-8(23(14,20)21)3-4-11(9)22-2;1-9(2,3)4-8(12)11-5-7(10)6-11/h6-10,16H,11-14H2,1-5H3,(H,25,26,28);4-8,13H,9-11H2,1-3H3,(H,21,22,24);3-7,12,20H,8-10H2,1-2H3,(H,21,22,23);3-6H,1-2H3,(H,16,17,18,19);7H,4-6,10H2,1-3H3
InChIKeyUSHQKBDKRQQGEO-UHFFFAOYSA-N
MW1810.50 g/mol
LogP9.88
Rot. Bonds25

About 1-(3-aminoazetidin-1-yl)-3,3-dimethylbutan-1-one;5-(azetidin-3-ylmethylsulfonyl)-N-(5-fluoro-6-methyl-2-pyridinyl)-2-methoxybenzamide;N-(5-fluoro-6-methyl-2-pyridinyl)-2-methoxy-5-[(1-methylazetidin-3-yl)methylsulfonyl]benzamide;N-(5-fluoro-6-methyl-2-pyridinyl)-2-methoxy-5-[[1-[(2-methylpropan-2-yl)oxymethyl]azetidin-3-yl]methylsulfonyl]benzamide;3-[(5-fluoro-4-methylpyrimidin-2-yl)carbamoyl]-4-methoxybenzenesulfonyl chloride

1-(3-aminoazetidin-1-yl)-3,3-dimethylbutan-1-one;5-(azetidin-3-ylmethylsulfonyl)-N-(5-fluoro-6-methyl-2-pyridinyl)-2-methoxybenzamide;N-(5-fluoro-6-methyl-2-pyridinyl)-2-methoxy-5-[(1-methylazetidin-3-yl)methylsulfonyl]benzamide;N-(5-fluoro-6-methyl-2-pyridinyl)-2-methoxy-5-[[1-[(2-methylpropan-2-yl)oxymethyl]azetidin-3-yl]methylsulfonyl]benzamide;3-[(5-fluoro-4-methylpyrimidin-2-yl)carbamoyl]-4-methoxybenzenesulfonyl chloride (PubChem CID 161179894) has the molecular formula C82H101ClF4N14O18S4 and a molecular weight of 1810.50 g/mol. Its IUPAC name is 1-(3-aminoazetidin-1-yl)-3,3-dimethylbutan-1-one;5-(azetidin-3-ylmethylsulfonyl)-N-(5-fluoro-6-methyl-2-pyridinyl)-2-methoxybenzamide;N-(5-fluoro-6-methyl-2-pyridinyl)-2-methoxy-5-[(1-methylazetidin-3-yl)methylsulfonyl]benzamide;N-(5-fluoro-6-methyl-2-pyridinyl)-2-methoxy-5-[[1-[(2-methylpropan-2-yl)oxymethyl]azetidin-3-yl]methylsulfonyl]benzamide;3-[(5-fluoro-4-methylpyrimidin-2-yl)carbamoyl]-4-methoxybenzenesulfonyl chloride.

Molecular Properties

Compound Name1-(3-aminoazetidin-1-yl)-3,3-dimethylbutan-1-one;5-(azetidin-3-ylmethylsulfonyl)-N-(5-fluoro-6-methyl-2-pyridinyl)-2-methoxybenzamide;N-(5-fluoro-6-methyl-2-pyridinyl)-2-methoxy-5-[(1-methylazetidin-3-yl)methylsulfonyl]benzamide;N-(5-fluoro-6-methyl-2-pyridinyl)-2-methoxy-5-[[1-[(2-methylpropan-2-yl)oxymethyl]azetidin-3-yl]methylsulfonyl]benzamide;3-[(5-fluoro-4-methylpyrimidin-2-yl)carbamoyl]-4-methoxybenzenesulfonyl chloride
PubChem CID161179894
Molecular FormulaC82H101ClF4N14O18S4
Molecular Weight1810.50 g/mol
Exact Mass1808.59
IUPAC Name1-(3-aminoazetidin-1-yl)-3,3-dimethylbutan-1-one;5-(azetidin-3-ylmethylsulfonyl)-N-(5-fluoro-6-methyl-2-pyridinyl)-2-methoxybenzamide;N-(5-fluoro-6-methyl-2-pyridinyl)-2-methoxy-5-[(1-methylazetidin-3-yl)methylsulfonyl]benzamide;N-(5-fluoro-6-methyl-2-pyridinyl)-2-methoxy-5-[[1-[(2-methylpropan-2-yl)oxymethyl]azetidin-3-yl]methylsulfonyl]benzamide;3-[(5-fluoro-4-methylpyrimidin-2-yl)carbamoyl]-4-methoxybenzenesulfonyl chloride
SMILESCC(C)(C)CC(=O)N1CC(N)C1.COc1ccc(S(=O)(=O)CC2CN(C)C2)cc1C(=O)Nc1ccc(F)c(C)n1.COc1ccc(S(=O)(=O)CC2CN(COC(C)(C)C)C2)cc1C(=O)Nc1ccc(F)c(C)n1.COc1ccc(S(=O)(=O)CC2CNC2)cc1C(=O)Nc1ccc(F)c(C)n1.COc1ccc(S(=O)(=O)Cl)cc1C(=O)Nc1ncc(F)c(C)n1
InChIInChI=1S/C23H30FN3O5S.C19H22FN3O4S.C18H20FN3O4S.C13H11ClFN3O4S.C9H18N2O/c1-15-19(24)7-9-21(25-15)26-22(28)18-10-17(6-8-20(18)31-5)33(29,30)13-16-11-27(12-16)14-32-23(2,3)4;1-12-16(20)5-7-18(21-12)22-19(24)15-8-14(4-6-17(15)27-3)28(25,26)11-13-9-23(2)10-13;1-11-15(19)4-6-17(21-11)22-18(23)14-7-13(3-5-16(14)26-2)27(24,25)10-12-8-20-9-12;1-7-10(15)6-16-13(17-7)18-12(19)9-5-8(23(14,20)21)3-4-11(9)22-2;1-9(2,3)4-8(12)11-5-7(10)6-11/h6-10,16H,11-14H2,1-5H3,(H,25,26,28);4-8,13H,9-11H2,1-3H3,(H,21,22,24);3-7,12,20H,8-10H2,1-2H3,(H,21,22,23);3-6H,1-2H3,(H,16,17,18,19);7H,4-6,10H2,1-3H3
InChIKeyUSHQKBDKRQQGEO-UHFFFAOYSA-N
XLogP9.88
TPSA428.40 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds25
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001810.50
LogP ≤ 59.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Analyze 1-(3-aminoazetidin-1-yl)-3,3-dimethylbutan-1-one;5-(azetidin-3-ylmethylsulfonyl)-N-(5-fluoro-6-methyl-2-pyridinyl)-2-methoxybenzamide;N-(5-fluoro-6-methyl-2-pyridinyl)-2-methoxy-5-[(1-methylazetidin-3-yl)methylsulfonyl]benzamide;N-(5-fluoro-6-methyl-2-pyridinyl)-2-methoxy-5-[[1-[(2-methylpropan-2-yl)oxymethyl]azetidin-3-yl]methylsulfonyl]benzamide;3-[(5-fluoro-4-methylpyrimidin-2-yl)carbamoyl]-4-methoxybenzenesulfonyl chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminoazetidin-1-yl)-3,3-dimethylbutan-1-one;5-(azetidin-3-ylmethylsulfonyl)-N-(5-fluoro-6-methyl-2-pyridinyl)-2-methoxybenzamide;N-(5-fluoro-6-methyl-2-pyridinyl)-2-methoxy-5-[(1-methylazetidin-3-yl)methylsulfonyl]benzamide;N-(5-fluoro-6-methyl-2-pyridinyl)-2-methoxy-5-[[1-[(2-methylpropan-2-yl)oxymethyl]azetidin-3-yl]methylsulfonyl]benzamide;3-[(5-fluoro-4-methylpyrimidin-2-yl)carbamoyl]-4-methoxybenzenesulfonyl chloride?
The IUPAC name of 1-(3-aminoazetidin-1-yl)-3,3-dimethylbutan-1-one;5-(azetidin-3-ylmethylsulfonyl)-N-(5-fluoro-6-methyl-2-pyridinyl)-2-methoxybenzamide;N-(5-fluoro-6-methyl-2-pyridinyl)-2-methoxy-5-[(1-methylazetidin-3-yl)methylsulfonyl]benzamide;N-(5-fluoro-6-methyl-2-pyridinyl)-2-methoxy-5-[[1-[(2-methylpropan-2-yl)oxymethyl]azetidin-3-yl]methylsulfonyl]benzamide;3-[(5-fluoro-4-methylpyrimidin-2-yl)carbamoyl]-4-methoxybenzenesulfonyl chloride (CID 161179894) is 1-(3-aminoazetidin-1-yl)-3,3-dimethylbutan-1-one;5-(azetidin-3-ylmethylsulfonyl)-N-(5-fluoro-6-methyl-2-pyridinyl)-2-methoxybenzamide;N-(5-fluoro-6-methyl-2-pyridinyl)-2-methoxy-5-[(1-methylazetidin-3-yl)methylsulfonyl]benzamide;N-(5-fluoro-6-methyl-2-pyridinyl)-2-methoxy-5-[[1-[(2-methylpropan-2-yl)oxymethyl]azetidin-3-yl]methylsulfonyl]benzamide;3-[(5-fluoro-4-methylpyrimidin-2-yl)carbamoyl]-4-methoxybenzenesulfonyl chloride.
What is the SMILES notation for 1-(3-aminoazetidin-1-yl)-3,3-dimethylbutan-1-one;5-(azetidin-3-ylmethylsulfonyl)-N-(5-fluoro-6-methyl-2-pyridinyl)-2-methoxybenzamide;N-(5-fluoro-6-methyl-2-pyridinyl)-2-methoxy-5-[(1-methylazetidin-3-yl)methylsulfonyl]benzamide;N-(5-fluoro-6-methyl-2-pyridinyl)-2-methoxy-5-[[1-[(2-methylpropan-2-yl)oxymethyl]azetidin-3-yl]methylsulfonyl]benzamide;3-[(5-fluoro-4-methylpyrimidin-2-yl)carbamoyl]-4-methoxybenzenesulfonyl chloride?
The canonical SMILES for 1-(3-aminoazetidin-1-yl)-3,3-dimethylbutan-1-one;5-(azetidin-3-ylmethylsulfonyl)-N-(5-fluoro-6-methyl-2-pyridinyl)-2-methoxybenzamide;N-(5-fluoro-6-methyl-2-pyridinyl)-2-methoxy-5-[(1-methylazetidin-3-yl)methylsulfonyl]benzamide;N-(5-fluoro-6-methyl-2-pyridinyl)-2-methoxy-5-[[1-[(2-methylpropan-2-yl)oxymethyl]azetidin-3-yl]methylsulfonyl]benzamide;3-[(5-fluoro-4-methylpyrimidin-2-yl)carbamoyl]-4-methoxybenzenesulfonyl chloride is CC(C)(C)CC(=O)N1CC(N)C1.COc1ccc(S(=O)(=O)CC2CN(C)C2)cc1C(=O)Nc1ccc(F)c(C)n1.COc1ccc(S(=O)(=O)CC2CN(COC(C)(C)C)C2)cc1C(=O)Nc1ccc(F)c(C)n1.COc1ccc(S(=O)(=O)CC2CNC2)cc1C(=O)Nc1ccc(F)c(C)n1.COc1ccc(S(=O)(=O)Cl)cc1C(=O)Nc1ncc(F)c(C)n1.
What is the InChIKey of 1-(3-aminoazetidin-1-yl)-3,3-dimethylbutan-1-one;5-(azetidin-3-ylmethylsulfonyl)-N-(5-fluoro-6-methyl-2-pyridinyl)-2-methoxybenzamide;N-(5-fluoro-6-methyl-2-pyridinyl)-2-methoxy-5-[(1-methylazetidin-3-yl)methylsulfonyl]benzamide;N-(5-fluoro-6-methyl-2-pyridinyl)-2-methoxy-5-[[1-[(2-methylpropan-2-yl)oxymethyl]azetidin-3-yl]methylsulfonyl]benzamide;3-[(5-fluoro-4-methylpyrimidin-2-yl)carbamoyl]-4-methoxybenzenesulfonyl chloride?
The InChIKey is USHQKBDKRQQGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O5S.C19H22FN3O4S.C18H20FN3O4S.C13H11ClFN3O4S.C9H18N2O/c1-15-19(24)7-9-21(25-15)26-22(28)18-10-17(6-8-20(18)31-5)33(29,30)13-16-11-27(12-16)14-32-23(2,3)4;1-12-16(20)5-7-18(21-12)22-19(24)15-8-14(4-6-17(15)27-3)28(25,26)11-13-9-23(2)10-13;1-11-15(19)4-6-17(21-11)22-18(23)14-7-13(3-5-16(14)26-2)27(24,25)10-12-8-20-9-12;1-7-10(15)6-16-13(17-7)18-12(19)9-5-8(23(14,20)21)3-4-11(9)22-2;1-9(2,3)4-8(12)11-5-7(10)6-11/h6-10,16H,11-14H2,1-5H3,(H,25,26,28);4-8,13H,9-11H2,1-3H3,(H,21,22,24);3-7,12,20H,8-10H2,1-2H3,(H,21,22,23);3-6H,1-2H3,(H,16,17,18,19);7H,4-6,10H2,1-3H3.
What are the key properties of 1-(3-aminoazetidin-1-yl)-3,3-dimethylbutan-1-one;5-(azetidin-3-ylmethylsulfonyl)-N-(5-fluoro-6-methyl-2-pyridinyl)-2-methoxybenzamide;N-(5-fluoro-6-methyl-2-pyridinyl)-2-methoxy-5-[(1-methylazetidin-3-yl)methylsulfonyl]benzamide;N-(5-fluoro-6-methyl-2-pyridinyl)-2-methoxy-5-[[1-[(2-methylpropan-2-yl)oxymethyl]azetidin-3-yl]methylsulfonyl]benzamide;3-[(5-fluoro-4-methylpyrimidin-2-yl)carbamoyl]-4-methoxybenzenesulfonyl chloride?
1-(3-aminoazetidin-1-yl)-3,3-dimethylbutan-1-one;5-(azetidin-3-ylmethylsulfonyl)-N-(5-fluoro-6-methyl-2-pyridinyl)-2-methoxybenzamide;N-(5-fluoro-6-methyl-2-pyridinyl)-2-methoxy-5-[(1-methylazetidin-3-yl)methylsulfonyl]benzamide;N-(5-fluoro-6-methyl-2-pyridinyl)-2-methoxy-5-[[1-[(2-methylpropan-2-yl)oxymethyl]azetidin-3-yl]methylsulfonyl]benzamide;3-[(5-fluoro-4-methylpyrimidin-2-yl)carbamoyl]-4-methoxybenzenesulfonyl chloride has a molecular weight of 1810.50 g/mol, XLogP of 9.88, 25 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminoazetidin-1-yl)-3,3-dimethylbutan-1-one;5-(azetidin-3-ylmethylsulfonyl)-N-(5-fluoro-6-methyl-2-pyridinyl)-2-methoxybenzamide;N-(5-fluoro-6-methyl-2-pyridinyl)-2-methoxy-5-[(1-methylazetidin-3-yl)methylsulfonyl]benzamide;N-(5-fluoro-6-methyl-2-pyridinyl)-2-methoxy-5-[[1-[(2-methylpropan-2-yl)oxymethyl]azetidin-3-yl]methylsulfonyl]benzamide;3-[(5-fluoro-4-methylpyrimidin-2-yl)carbamoyl]-4-methoxybenzenesulfonyl chloride is sourced from PubChem (CID 161179894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).