3-(1,4-diazepane-1-carbonyl)-4-methyl-N-(2-methylphenyl)benzenesulfonamide

C20H25N3O3S — CID 119416470

IUPAC3-(1,4-diazepane-1-carbonyl)-4-methyl-N-(2-methylphenyl)benzenesulfonamide
SMILESCc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)N2CCCNCC2)c1
InChIInChI=1S/C20H25N3O3S/c1-15-8-9-17(27(25,26)22-19-7-4-3-6-16(19)2)14-18(15)20(24)23-12-5-10-21-11-13-23/h3-4,6-9,14,21-22H,5,10-13H2,1-2H3
InChIKeyDQBYTEKVNOLODN-UHFFFAOYSA-N
MW387.51 g/mol
LogP2.54
Rot. Bonds4

About 3-(1,4-diazepane-1-carbonyl)-4-methyl-N-(2-methylphenyl)benzenesulfonamide

3-(1,4-diazepane-1-carbonyl)-4-methyl-N-(2-methylphenyl)benzenesulfonamide (PubChem CID 119416470) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is 3-(1,4-diazepane-1-carbonyl)-4-methyl-N-(2-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(1,4-diazepane-1-carbonyl)-4-methyl-N-(2-methylphenyl)benzenesulfonamide
PubChem CID119416470
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name3-(1,4-diazepane-1-carbonyl)-4-methyl-N-(2-methylphenyl)benzenesulfonamide
SMILESCc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)N2CCCNCC2)c1
InChIInChI=1S/C20H25N3O3S/c1-15-8-9-17(27(25,26)22-19-7-4-3-6-16(19)2)14-18(15)20(24)23-12-5-10-21-11-13-23/h3-4,6-9,14,21-22H,5,10-13H2,1-2H3
InChIKeyDQBYTEKVNOLODN-UHFFFAOYSA-N
XLogP2.54
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,4-diazepane-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide;hydrochloride
CID 119414668
4-methyl-N-(2-methylphenyl)-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)benzenesulfonamide
CID 56550836
N-(2-fluorophenyl)-4-methyl-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 8707607
3-[(3R)-3-aminopyrrolidine-1-carbonyl]-4-methyl-N-(2-methylphenyl)benzenesulfonamide
CID 119411385
N-ethyl-4-methyl-3-(piperazine-1-carbonyl)benzenesulfonamide
CID 119400509
3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methyl-N-(2-methylphenyl)benzenesulfonamide
CID 55956313
1,4-diazepan-1-yl-(2,5-dimethylphenyl)methanone
CID 18071803
N-[4-(1,4-diazepane-1-carbonyl)phenyl]-3,4-dimethylbenzenesulfonamide;hydrochloride
CID 119414705
4-(1,4-diazepane-1-carbonyl)-N-(2-fluorophenyl)benzenesulfonamide
CID 119418280
N-[2-(1,4-diazepane-1-carbonyl)-4-methylphenyl]methanesulfonamide
CID 119414359
4-methyl-3-[4-(2-methylphenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
CID 71249741
N-[2-(1,4-diazepane-1-carbonyl)phenyl]-2,5-difluorobenzenesulfonamide;hydrochloride
CID 119416519

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-diazepane-1-carbonyl)-4-methyl-N-(2-methylphenyl)benzenesulfonamide?
The IUPAC name of 3-(1,4-diazepane-1-carbonyl)-4-methyl-N-(2-methylphenyl)benzenesulfonamide (CID 119416470) is 3-(1,4-diazepane-1-carbonyl)-4-methyl-N-(2-methylphenyl)benzenesulfonamide.
What is the SMILES notation for 3-(1,4-diazepane-1-carbonyl)-4-methyl-N-(2-methylphenyl)benzenesulfonamide?
The canonical SMILES for 3-(1,4-diazepane-1-carbonyl)-4-methyl-N-(2-methylphenyl)benzenesulfonamide is Cc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)N2CCCNCC2)c1.
What is the InChIKey of 3-(1,4-diazepane-1-carbonyl)-4-methyl-N-(2-methylphenyl)benzenesulfonamide?
The InChIKey is DQBYTEKVNOLODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-15-8-9-17(27(25,26)22-19-7-4-3-6-16(19)2)14-18(15)20(24)23-12-5-10-21-11-13-23/h3-4,6-9,14,21-22H,5,10-13H2,1-2H3.
What are the key properties of 3-(1,4-diazepane-1-carbonyl)-4-methyl-N-(2-methylphenyl)benzenesulfonamide?
3-(1,4-diazepane-1-carbonyl)-4-methyl-N-(2-methylphenyl)benzenesulfonamide has a molecular weight of 387.51 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-diazepane-1-carbonyl)-4-methyl-N-(2-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 119416470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).