1-bromo-4-cyclopropylsulfonylbenzene;1-(4-cyclopropylsulfonylphenyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one

C44H49BrN12O6S2 — CID 167692135

IUPAC1-bromo-4-cyclopropylsulfonylbenzene;1-(4-cyclopropylsulfonylphenyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one
SMILESCC(C)n1cnnc1-c1cccc(N2CCN(c3ccc(S(=O)(=O)C4CC4)cc3)C2=O)n1.CC(C)n1cnnc1-c1cccc(N2CCNC2=O)n1.O=S(=O)(c1ccc(Br)cc1)C1CC1
InChIInChI=1S/C22H24N6O3S.C13H16N6O.C9H9BrO2S/c1-15(2)28-14-23-25-21(28)19-4-3-5-20(24-19)27-13-12-26(22(27)29)16-6-8-17(9-7-16)32(30,31)18-10-11-18;1-9(2)19-8-15-17-12(19)10-4-3-5-11(16-10)18-7-6-14-13(18)20;10-7-1-3-8(4-2-7)13(11,12)9-5-6-9/h3-9,14-15,18H,10-13H2,1-2H3;3-5,8-9H,6-7H2,1-2H3,(H,14,20);1-4,9H,5-6H2
InChIKeyXCJCAYSBRQVBLM-UHFFFAOYSA-N
MW985.99 g/mol
LogP7.14
Rot. Bonds11

About 1-bromo-4-cyclopropylsulfonylbenzene;1-(4-cyclopropylsulfonylphenyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one

1-bromo-4-cyclopropylsulfonylbenzene;1-(4-cyclopropylsulfonylphenyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one (PubChem CID 167692135) has the molecular formula C44H49BrN12O6S2 and a molecular weight of 985.99 g/mol. Its IUPAC name is 1-bromo-4-cyclopropylsulfonylbenzene;1-(4-cyclopropylsulfonylphenyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-bromo-4-cyclopropylsulfonylbenzene;1-(4-cyclopropylsulfonylphenyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one
PubChem CID167692135
Molecular FormulaC44H49BrN12O6S2
Molecular Weight985.99 g/mol
Exact Mass984.25
IUPAC Name1-bromo-4-cyclopropylsulfonylbenzene;1-(4-cyclopropylsulfonylphenyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one
SMILESCC(C)n1cnnc1-c1cccc(N2CCN(c3ccc(S(=O)(=O)C4CC4)cc3)C2=O)n1.CC(C)n1cnnc1-c1cccc(N2CCNC2=O)n1.O=S(=O)(c1ccc(Br)cc1)C1CC1
InChIInChI=1S/C22H24N6O3S.C13H16N6O.C9H9BrO2S/c1-15(2)28-14-23-25-21(28)19-4-3-5-20(24-19)27-13-12-26(22(27)29)16-6-8-17(9-7-16)32(30,31)18-10-11-18;1-9(2)19-8-15-17-12(19)10-4-3-5-11(16-10)18-7-6-14-13(18)20;10-7-1-3-8(4-2-7)13(11,12)9-5-6-9/h3-9,14-15,18H,10-13H2,1-2H3;3-5,8-9H,6-7H2,1-2H3,(H,14,20);1-4,9H,5-6H2
InChIKeyXCJCAYSBRQVBLM-UHFFFAOYSA-N
XLogP7.14
TPSA211.37 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500985.99
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 1-bromo-4-cyclopropylsulfonylbenzene;1-(4-cyclopropylsulfonylphenyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one with MolForge

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Related Compounds

4-Bromo-2-fluoro-1-methylsulfonylbenzene;1-(3-fluoro-4-methylsulfonylphenyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one
CID 167567908
1-Bromo-4-(2-methoxyethylsulfonyl)benzene;1-[4-(2-methoxyethylsulfonyl)phenyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one
CID 167635332
1-Bromo-4-methylsulfonylbenzene;1-(4-methylsulfonylphenyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one
CID 167643153
1-Bromo-4-(methylsulfonylmethyl)benzene;1-[4-(methylsulfonylmethyl)phenyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one
CID 167653191

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-cyclopropylsulfonylbenzene;1-(4-cyclopropylsulfonylphenyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one?
The IUPAC name of 1-bromo-4-cyclopropylsulfonylbenzene;1-(4-cyclopropylsulfonylphenyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one (CID 167692135) is 1-bromo-4-cyclopropylsulfonylbenzene;1-(4-cyclopropylsulfonylphenyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one.
What is the SMILES notation for 1-bromo-4-cyclopropylsulfonylbenzene;1-(4-cyclopropylsulfonylphenyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one?
The canonical SMILES for 1-bromo-4-cyclopropylsulfonylbenzene;1-(4-cyclopropylsulfonylphenyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one is CC(C)n1cnnc1-c1cccc(N2CCN(c3ccc(S(=O)(=O)C4CC4)cc3)C2=O)n1.CC(C)n1cnnc1-c1cccc(N2CCNC2=O)n1.O=S(=O)(c1ccc(Br)cc1)C1CC1.
What is the InChIKey of 1-bromo-4-cyclopropylsulfonylbenzene;1-(4-cyclopropylsulfonylphenyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one?
The InChIKey is XCJCAYSBRQVBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3S.C13H16N6O.C9H9BrO2S/c1-15(2)28-14-23-25-21(28)19-4-3-5-20(24-19)27-13-12-26(22(27)29)16-6-8-17(9-7-16)32(30,31)18-10-11-18;1-9(2)19-8-15-17-12(19)10-4-3-5-11(16-10)18-7-6-14-13(18)20;10-7-1-3-8(4-2-7)13(11,12)9-5-6-9/h3-9,14-15,18H,10-13H2,1-2H3;3-5,8-9H,6-7H2,1-2H3,(H,14,20);1-4,9H,5-6H2.
What are the key properties of 1-bromo-4-cyclopropylsulfonylbenzene;1-(4-cyclopropylsulfonylphenyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one?
1-bromo-4-cyclopropylsulfonylbenzene;1-(4-cyclopropylsulfonylphenyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one has a molecular weight of 985.99 g/mol, XLogP of 7.14, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-cyclopropylsulfonylbenzene;1-(4-cyclopropylsulfonylphenyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one is sourced from PubChem (CID 167692135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).