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

C20H25N3O3S — CID 78785231

IUPACN-benzyl-3-(4-methyl-1,4-diazepane-1-carbonyl)benzenesulfonamide
SMILESCN1CCCN(C(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)CC1
InChIInChI=1S/C20H25N3O3S/c1-22-11-6-12-23(14-13-22)20(24)18-9-5-10-19(15-18)27(25,26)21-16-17-7-3-2-4-8-17/h2-5,7-10,15,21H,6,11-14,16H2,1H3
InChIKeyQWEPRPQGJYYMLX-UHFFFAOYSA-N
MW387.51 g/mol
LogP1.94
Rot. Bonds5

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

N-benzyl-3-(4-methyl-1,4-diazepane-1-carbonyl)benzenesulfonamide (PubChem CID 78785231) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is N-benzyl-3-(4-methyl-1,4-diazepane-1-carbonyl)benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-3-(4-methyl-1,4-diazepane-1-carbonyl)benzenesulfonamide
PubChem CID78785231
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC NameN-benzyl-3-(4-methyl-1,4-diazepane-1-carbonyl)benzenesulfonamide
SMILESCN1CCCN(C(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)CC1
InChIInChI=1S/C20H25N3O3S/c1-22-11-6-12-23(14-13-22)20(24)18-9-5-10-19(15-18)27(25,26)21-16-17-7-3-2-4-8-17/h2-5,7-10,15,21H,6,11-14,16H2,1H3
InChIKeyQWEPRPQGJYYMLX-UHFFFAOYSA-N
XLogP1.94
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 39659483
N-methyl-3-(4-methylpiperazine-1-carbonyl)benzenesulfonamide
CID 51160647
3-fluoro-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 47064934
N-butyl-3-(4-methylpiperazine-1-carbonyl)benzenesulfonamide
CID 17226728
N-tert-butyl-3-(4-methylpiperazine-1-carbonyl)benzenesulfonamide
CID 109064276
3-(azepane-1-carbonyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 109064852
1-[3-(benzylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119353982
N-(3-phenylpropyl)-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 109063301
N-[(2-methylphenyl)methyl]-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 109063280
N-benzyl-4-(piperidine-1-carbonyl)benzenesulfonamide
CID 109059407
3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-benzylbenzenesulfonamide
CID 119632832
N-benzyl-3-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]benzenesulfonamide;hydrochloride
CID 119650431

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(4-methyl-1,4-diazepane-1-carbonyl)benzenesulfonamide?
The IUPAC name of N-benzyl-3-(4-methyl-1,4-diazepane-1-carbonyl)benzenesulfonamide (CID 78785231) is N-benzyl-3-(4-methyl-1,4-diazepane-1-carbonyl)benzenesulfonamide.
What is the SMILES notation for N-benzyl-3-(4-methyl-1,4-diazepane-1-carbonyl)benzenesulfonamide?
The canonical SMILES for N-benzyl-3-(4-methyl-1,4-diazepane-1-carbonyl)benzenesulfonamide is CN1CCCN(C(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)CC1.
What is the InChIKey of N-benzyl-3-(4-methyl-1,4-diazepane-1-carbonyl)benzenesulfonamide?
The InChIKey is QWEPRPQGJYYMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-22-11-6-12-23(14-13-22)20(24)18-9-5-10-19(15-18)27(25,26)21-16-17-7-3-2-4-8-17/h2-5,7-10,15,21H,6,11-14,16H2,1H3.
What are the key properties of N-benzyl-3-(4-methyl-1,4-diazepane-1-carbonyl)benzenesulfonamide?
N-benzyl-3-(4-methyl-1,4-diazepane-1-carbonyl)benzenesulfonamide has a molecular weight of 387.51 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(4-methyl-1,4-diazepane-1-carbonyl)benzenesulfonamide is sourced from PubChem (CID 78785231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).