3-(4-benzyl-6-hydroxy-6-methyl-1,4-diazepane-1-carbonyl)-N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]benzenesulfonamide

C32H34ClN5O4S — CID 163246534

IUPAC3-(4-benzyl-6-hydroxy-6-methyl-1,4-diazepane-1-carbonyl)-N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]benzenesulfonamide
SMILESCc1cccc(C)c1-c1cc(Cl)nc(NS(=O)(=O)c2cccc(C(=O)N3CCN(Cc4ccccc4)CC(C)(O)C3)c2)n1
InChIInChI=1S/C32H34ClN5O4S/c1-22-9-7-10-23(2)29(22)27-18-28(33)35-31(34-27)36-43(41,42)26-14-8-13-25(17-26)30(39)38-16-15-37(20-32(3,40)21-38)19-24-11-5-4-6-12-24/h4-14,17-18,40H,15-16,19-21H2,1-3H3,(H,34,35,36)
InChIKeyCIUSJEDXTSXQOM-UHFFFAOYSA-N
MW620.18 g/mol
LogP4.92
Rot. Bonds7

About 3-(4-benzyl-6-hydroxy-6-methyl-1,4-diazepane-1-carbonyl)-N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]benzenesulfonamide

3-(4-benzyl-6-hydroxy-6-methyl-1,4-diazepane-1-carbonyl)-N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]benzenesulfonamide (PubChem CID 163246534) has the molecular formula C32H34ClN5O4S and a molecular weight of 620.18 g/mol. Its IUPAC name is 3-(4-benzyl-6-hydroxy-6-methyl-1,4-diazepane-1-carbonyl)-N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-(4-benzyl-6-hydroxy-6-methyl-1,4-diazepane-1-carbonyl)-N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]benzenesulfonamide
PubChem CID163246534
Molecular FormulaC32H34ClN5O4S
Molecular Weight620.18 g/mol
Exact Mass619.20
IUPAC Name3-(4-benzyl-6-hydroxy-6-methyl-1,4-diazepane-1-carbonyl)-N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]benzenesulfonamide
SMILESCc1cccc(C)c1-c1cc(Cl)nc(NS(=O)(=O)c2cccc(C(=O)N3CCN(Cc4ccccc4)CC(C)(O)C3)c2)n1
InChIInChI=1S/C32H34ClN5O4S/c1-22-9-7-10-23(2)29(22)27-18-28(33)35-31(34-27)36-43(41,42)26-14-8-13-25(17-26)30(39)38-16-15-37(20-32(3,40)21-38)19-24-11-5-4-6-12-24/h4-14,17-18,40H,15-16,19-21H2,1-3H3,(H,34,35,36)
InChIKeyCIUSJEDXTSXQOM-UHFFFAOYSA-N
XLogP4.92
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.18
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(3S,6R)-4-benzyl-6-hydroxy-3-(2-methylpropyl)-1,4-diazepane-1-carbonyl]-N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]benzenesulfonamide
CID 163246645
N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-[(3R)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzenesulfonamide
CID 163246102
methyl 3-[[4-chloro-6-[2-methyl-6-(phenylmethoxymethyl)phenyl]pyrimidin-2-yl]sulfamoyl]benzoate
CID 163243902
4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-amine;3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;methyl 3-chlorosulfonylbenzoate
CID 167604830
3-[(7R)-4-benzyl-7-(2-methylpropyl)-1,4-diazepane-1-carbonyl]-N-[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]benzenesulfonamide;molecular hydrogen
CID 163246473
3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid
CID 163243669
3-[[(2S)-1-benzyl-6-methyl-2-(2-methylpropyl)azepan-4-yl]methyl]-N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]benzenesulfonamide
CID 174169634
tert-butyl N-[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamate;3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 167536366
3-[2-(benzenesulfonamido)-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxy-4-chlorobenzoic acid
CID 163248006
3-[[4-[(4-tert-butylphenyl)methoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163246942
3-[[4-[[(2R)-1-(benzylamino)propan-2-yl]amino]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163242679
N-[(3S)-1-benzylpiperidin-3-yl]-3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]benzamide
CID 163243759

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzyl-6-hydroxy-6-methyl-1,4-diazepane-1-carbonyl)-N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]benzenesulfonamide?
The IUPAC name of 3-(4-benzyl-6-hydroxy-6-methyl-1,4-diazepane-1-carbonyl)-N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]benzenesulfonamide (CID 163246534) is 3-(4-benzyl-6-hydroxy-6-methyl-1,4-diazepane-1-carbonyl)-N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-(4-benzyl-6-hydroxy-6-methyl-1,4-diazepane-1-carbonyl)-N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]benzenesulfonamide?
The canonical SMILES for 3-(4-benzyl-6-hydroxy-6-methyl-1,4-diazepane-1-carbonyl)-N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]benzenesulfonamide is Cc1cccc(C)c1-c1cc(Cl)nc(NS(=O)(=O)c2cccc(C(=O)N3CCN(Cc4ccccc4)CC(C)(O)C3)c2)n1.
What is the InChIKey of 3-(4-benzyl-6-hydroxy-6-methyl-1,4-diazepane-1-carbonyl)-N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]benzenesulfonamide?
The InChIKey is CIUSJEDXTSXQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN5O4S/c1-22-9-7-10-23(2)29(22)27-18-28(33)35-31(34-27)36-43(41,42)26-14-8-13-25(17-26)30(39)38-16-15-37(20-32(3,40)21-38)19-24-11-5-4-6-12-24/h4-14,17-18,40H,15-16,19-21H2,1-3H3,(H,34,35,36).
What are the key properties of 3-(4-benzyl-6-hydroxy-6-methyl-1,4-diazepane-1-carbonyl)-N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]benzenesulfonamide?
3-(4-benzyl-6-hydroxy-6-methyl-1,4-diazepane-1-carbonyl)-N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]benzenesulfonamide has a molecular weight of 620.18 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzyl-6-hydroxy-6-methyl-1,4-diazepane-1-carbonyl)-N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]benzenesulfonamide is sourced from PubChem (CID 163246534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).