4-(4-benzyl-1,4-diazepane-1-carbonyl)-N-(3,4-dimethylphenyl)benzenesulfonamide

C27H31N3O3S — CID 35800211

IUPAC4-(4-benzyl-1,4-diazepane-1-carbonyl)-N-(3,4-dimethylphenyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCCN(Cc4ccccc4)CC3)cc2)cc1C
InChIInChI=1S/C27H31N3O3S/c1-21-9-12-25(19-22(21)2)28-34(32,33)26-13-10-24(11-14-26)27(31)30-16-6-15-29(17-18-30)20-23-7-4-3-5-8-23/h3-5,7-14,19,28H,6,15-18,20H2,1-2H3
InChIKeyPMGSYMNOSJDQHZ-UHFFFAOYSA-N
MW477.63 g/mol
LogP4.45
Rot. Bonds6

About 4-(4-benzyl-1,4-diazepane-1-carbonyl)-N-(3,4-dimethylphenyl)benzenesulfonamide

4-(4-benzyl-1,4-diazepane-1-carbonyl)-N-(3,4-dimethylphenyl)benzenesulfonamide (PubChem CID 35800211) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is 4-(4-benzyl-1,4-diazepane-1-carbonyl)-N-(3,4-dimethylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(4-benzyl-1,4-diazepane-1-carbonyl)-N-(3,4-dimethylphenyl)benzenesulfonamide
PubChem CID35800211
Molecular FormulaC27H31N3O3S
Molecular Weight477.63 g/mol
Exact Mass477.21
IUPAC Name4-(4-benzyl-1,4-diazepane-1-carbonyl)-N-(3,4-dimethylphenyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCCN(Cc4ccccc4)CC3)cc2)cc1C
InChIInChI=1S/C27H31N3O3S/c1-21-9-12-25(19-22(21)2)28-34(32,33)26-13-10-24(11-14-26)27(31)30-16-6-15-29(17-18-30)20-23-7-4-3-5-8-23/h3-5,7-14,19,28H,6,15-18,20H2,1-2H3
InChIKeyPMGSYMNOSJDQHZ-UHFFFAOYSA-N
XLogP4.45
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(4-benzylpiperazine-1-carbonyl)phenyl]-3,4-dimethylbenzenesulfonamide
CID 27671578
N-(3,4-dimethylphenyl)-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 134014932
(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone
CID 23738787
3-(4-benzylpiperazine-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide
CID 26535449
N-(3,4-dimethylphenyl)-4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 27825919
4-(4-benzylpiperazine-1-carbonyl)-N-butan-2-ylbenzenesulfonamide
CID 55346373
N-[3-(4-benzyl-1,4-diazepane-1-carbonyl)phenyl]propane-1-sulfonamide
CID 25335292
N-[4-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]phenyl]-3,4-dimethylbenzenesulfonamide
CID 55646281
N-[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]phenyl]-3,4-dimethylbenzenesulfonamide
CID 43009101
N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 99949801
[3-[[4-[4-[[2-(benzylideneamino)-3-methylphenyl]sulfonylamino]benzoyl]-1,4-diazepan-1-yl]methyl]phenyl] acetate
CID 163830133
(4-benzylpiperazin-1-yl)-(4-propan-2-ylsulfonylphenyl)methanone
CID 55752420

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzyl-1,4-diazepane-1-carbonyl)-N-(3,4-dimethylphenyl)benzenesulfonamide?
The IUPAC name of 4-(4-benzyl-1,4-diazepane-1-carbonyl)-N-(3,4-dimethylphenyl)benzenesulfonamide (CID 35800211) is 4-(4-benzyl-1,4-diazepane-1-carbonyl)-N-(3,4-dimethylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-(4-benzyl-1,4-diazepane-1-carbonyl)-N-(3,4-dimethylphenyl)benzenesulfonamide?
The canonical SMILES for 4-(4-benzyl-1,4-diazepane-1-carbonyl)-N-(3,4-dimethylphenyl)benzenesulfonamide is Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCCN(Cc4ccccc4)CC3)cc2)cc1C.
What is the InChIKey of 4-(4-benzyl-1,4-diazepane-1-carbonyl)-N-(3,4-dimethylphenyl)benzenesulfonamide?
The InChIKey is PMGSYMNOSJDQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-21-9-12-25(19-22(21)2)28-34(32,33)26-13-10-24(11-14-26)27(31)30-16-6-15-29(17-18-30)20-23-7-4-3-5-8-23/h3-5,7-14,19,28H,6,15-18,20H2,1-2H3.
What are the key properties of 4-(4-benzyl-1,4-diazepane-1-carbonyl)-N-(3,4-dimethylphenyl)benzenesulfonamide?
4-(4-benzyl-1,4-diazepane-1-carbonyl)-N-(3,4-dimethylphenyl)benzenesulfonamide has a molecular weight of 477.63 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzyl-1,4-diazepane-1-carbonyl)-N-(3,4-dimethylphenyl)benzenesulfonamide is sourced from PubChem (CID 35800211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).