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

C40H45BrN12O6S2 — CID 167643153

IUPAC1-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
SMILESCC(C)n1cnnc1-c1cccc(N2CCN(c3ccc(S(C)(=O)=O)cc3)C2=O)n1.CC(C)n1cnnc1-c1cccc(N2CCNC2=O)n1.CS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H22N6O3S.C13H16N6O.C7H7BrO2S/c1-14(2)26-13-21-23-19(26)17-5-4-6-18(22-17)25-12-11-24(20(25)27)15-7-9-16(10-8-15)30(3,28)29;1-9(2)19-8-15-17-12(19)10-4-3-5-11(16-10)18-7-6-14-13(18)20;1-11(9,10)7-4-2-6(8)3-5-7/h4-10,13-14H,11-12H2,1-3H3;3-5,8-9H,6-7H2,1-2H3,(H,14,20);2-5H,1H3
InChIKeyPLPGNJCHJSXLFQ-UHFFFAOYSA-N
MW933.92 g/mol
LogP6.07
Rot. Bonds9

About 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

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 (PubChem CID 167643153) has the molecular formula C40H45BrN12O6S2 and a molecular weight of 933.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID167643153
Molecular FormulaC40H45BrN12O6S2
Molecular Weight933.92 g/mol
Exact Mass932.22
IUPAC Name1-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
SMILESCC(C)n1cnnc1-c1cccc(N2CCN(c3ccc(S(C)(=O)=O)cc3)C2=O)n1.CC(C)n1cnnc1-c1cccc(N2CCNC2=O)n1.CS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H22N6O3S.C13H16N6O.C7H7BrO2S/c1-14(2)26-13-21-23-19(26)17-5-4-6-18(22-17)25-12-11-24(20(25)27)15-7-9-16(10-8-15)30(3,28)29;1-9(2)19-8-15-17-12(19)10-4-3-5-11(16-10)18-7-6-14-13(18)20;1-11(9,10)7-4-2-6(8)3-5-7/h4-10,13-14H,11-12H2,1-3H3;3-5,8-9H,6-7H2,1-2H3,(H,14,20);2-5H,1H3
InChIKeyPLPGNJCHJSXLFQ-UHFFFAOYSA-N
XLogP6.07
TPSA211.37 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.92
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 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 with MolForge

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Related Compounds

Benzenesulfonamide;1-[4-(benzenesulfonamido)-2-pyridinyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea;1-(4-bromo-2-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea
CID 159284055
Cyclohexane;1-(3-fluoro-4-methylsulfonylphenyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-(4-methylsulfonyl-3-piperidin-1-ylphenyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one
CID 167564183
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-(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)n1cnnc1-c1cccc(N2CCN(c3ccc(S(C)(=O)=O)cc3)C2=O)n1.CC(C)n1cnnc1-c1cccc(N2CCNC2=O)n1.CS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 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?
The InChIKey is PLPGNJCHJSXLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3S.C13H16N6O.C7H7BrO2S/c1-14(2)26-13-21-23-19(26)17-5-4-6-18(22-17)25-12-11-24(20(25)27)15-7-9-16(10-8-15)30(3,28)29;1-9(2)19-8-15-17-12(19)10-4-3-5-11(16-10)18-7-6-14-13(18)20;1-11(9,10)7-4-2-6(8)3-5-7/h4-10,13-14H,11-12H2,1-3H3;3-5,8-9H,6-7H2,1-2H3,(H,14,20);2-5H,1H3.
What are the key properties of 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?
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 has a molecular weight of 933.92 g/mol, XLogP of 6.07, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167643153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).