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

C35H40ClN5O4S — CID 163246645

About 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

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 (PubChem CID 163246645) has the molecular formula C35H40ClN5O4S and a molecular weight of 662.26 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 163246645
• Molecular Formula: C35H40ClN5O4S
• Molecular Weight: 662.26 g/mol
• Exact Mass: 661.25
• IUPAC Name: 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
• SMILES: Cc1cccc(C)c1-c1cc(Cl)nc(NS(=O)(=O)c2cccc(C(=O)N3C[C@H](O)CN(Cc4ccccc4)[C@@H](CC(C)C)C3)c2)n1
• InChI: InChI=1S/C35H40ClN5O4S/c1-23(2)16-28-20-41(22-29(42)21-40(28)19-26-12-6-5-7-13-26)34(43)27-14-9-15-30(17-27)46(44,45)39-35-37-31(18-32(36)38-35)33-24(3)10-8-11-25(33)4/h5-15,17-18,23,28-29,42H,16,19-22H2,1-4H3,(H,37,38,39)/t28-,29+/m0/s1
• InChIKey: VOZQLUOLCGSAEN-URLMMPGGSA-N
• XLogP: 5.95
• TPSA: 115.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.26
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cccc(C)c1-c1cc(Cl)nc(NS(=O)(=O)c2cccc(C(=O)N3C[C@H](O)CN(Cc4ccccc4)[C@@H](CC(C)C)C3)c2)n1.

What is the InChIKey of 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?

The InChIKey is VOZQLUOLCGSAEN-URLMMPGGSA-N. The full InChI is InChI=1S/C35H40ClN5O4S/c1-23(2)16-28-20-41(22-29(42)21-40(28)19-26-12-6-5-7-13-26)34(43)27-14-9-15-30(17-27)46(44,45)39-35-37-31(18-32(36)38-35)33-24(3)10-8-11-25(33)4/h5-15,17-18,23,28-29,42H,16,19-22H2,1-4H3,(H,37,38,39)/t28-,29+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 662.26 g/mol, XLogP of 5.95, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 163246645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).