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

C35H43N5O4S — CID 163246473

IUPAC3-[(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
SMILESCc1cccc(C)c1-c1cc(=O)[nH]c(NS(=O)(=O)c2cccc(C(=O)N3CCN(Cc4ccccc4)CC[C@H]3CC(C)C)c2)n1.[H][H]
InChIInChI=1S/C35H41N5O4S.H2/c1-24(2)20-29-16-17-39(23-27-12-6-5-7-13-27)18-19-40(29)34(42)28-14-9-15-30(21-28)45(43,44)38-35-36-31(22-32(41)37-35)33-25(3)10-8-11-26(33)4;/h5-15,21-22,24,29H,16-20,23H2,1-4H3,(H2,36,37,38,41);1H/t29-;/m0./s1
InChIKeyKYYPOJSIYYMHCR-JMAPEOGHSA-N
MW629.83 g/mol
LogP5.86
Rot. Bonds9

About 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

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 (PubChem CID 163246473) has the molecular formula C35H43N5O4S and a molecular weight of 629.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID163246473
Molecular FormulaC35H43N5O4S
Molecular Weight629.83 g/mol
Exact Mass629.30
IUPAC Name3-[(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
SMILESCc1cccc(C)c1-c1cc(=O)[nH]c(NS(=O)(=O)c2cccc(C(=O)N3CCN(Cc4ccccc4)CC[C@H]3CC(C)C)c2)n1.[H][H]
InChIInChI=1S/C35H41N5O4S.H2/c1-24(2)20-29-16-17-39(23-27-12-6-5-7-13-27)18-19-40(29)34(42)28-14-9-15-30(21-28)45(43,44)38-35-36-31(22-32(41)37-35)33-25(3)10-8-11-26(33)4;/h5-15,21-22,24,29H,16-20,23H2,1-4H3,(H2,36,37,38,41);1H/t29-;/m0./s1
InChIKeyKYYPOJSIYYMHCR-JMAPEOGHSA-N
XLogP5.86
TPSA115.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.83
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3S)-1-benzylpiperidin-3-yl]-3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]benzamide
CID 163243759
N-[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]-3-[4-(4-fluorocyclohexyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 170667492
3-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-N-[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]benzenesulfonamide
CID 163246310
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-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]-3-(4-spiro[3.4]octan-2-yl-1,4-diazepane-1-carbonyl)benzenesulfonamide
CID 170667381
3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]-N-methyl-N-[4-(propan-2-ylamino)cyclohexyl]benzamide
CID 170418644
3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]-N-[(4-methylphenyl)methyl]benzamide
CID 170412146
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
N-methyl-3-[[4-(2-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]benzamide
CID 170411201
2-[[3-(4-benzyl-1,4-diazepan-1-yl)phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one
CID 167013928
N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-[(3R)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzenesulfonamide
CID 163246102
3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride
CID 119633746

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(C)c1-c1cc(=O)[nH]c(NS(=O)(=O)c2cccc(C(=O)N3CCN(Cc4ccccc4)CC[C@H]3CC(C)C)c2)n1.[H][H].
What is the InChIKey of 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?
The InChIKey is KYYPOJSIYYMHCR-JMAPEOGHSA-N. The full InChI is InChI=1S/C35H41N5O4S.H2/c1-24(2)20-29-16-17-39(23-27-12-6-5-7-13-27)18-19-40(29)34(42)28-14-9-15-30(21-28)45(43,44)38-35-36-31(22-32(41)37-35)33-25(3)10-8-11-26(33)4;/h5-15,21-22,24,29H,16-20,23H2,1-4H3,(H2,36,37,38,41);1H/t29-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 629.83 g/mol, XLogP of 5.86, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163246473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).