N-cyclohexyl-3-(1,4-diazepane-1-carbonyl)-N-methylbenzenesulfonamide

C19H29N3O3S — CID 119416583

IUPACN-cyclohexyl-3-(1,4-diazepane-1-carbonyl)-N-methylbenzenesulfonamide
SMILESCN(C1CCCCC1)S(=O)(=O)c1cccc(C(=O)N2CCCNCC2)c1
InChIInChI=1S/C19H29N3O3S/c1-21(17-8-3-2-4-9-17)26(24,25)18-10-5-7-16(15-18)19(23)22-13-6-11-20-12-14-22/h5,7,10,15,17,20H,2-4,6,8-9,11-14H2,1H3
InChIKeyDHHQMKGFCQCSCM-UHFFFAOYSA-N
MW379.53 g/mol
LogP2.08
Rot. Bonds4

About N-cyclohexyl-3-(1,4-diazepane-1-carbonyl)-N-methylbenzenesulfonamide

N-cyclohexyl-3-(1,4-diazepane-1-carbonyl)-N-methylbenzenesulfonamide (PubChem CID 119416583) has the molecular formula C19H29N3O3S and a molecular weight of 379.53 g/mol. Its IUPAC name is N-cyclohexyl-3-(1,4-diazepane-1-carbonyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-cyclohexyl-3-(1,4-diazepane-1-carbonyl)-N-methylbenzenesulfonamide
PubChem CID119416583
Molecular FormulaC19H29N3O3S
Molecular Weight379.53 g/mol
Exact Mass379.19
IUPAC NameN-cyclohexyl-3-(1,4-diazepane-1-carbonyl)-N-methylbenzenesulfonamide
SMILESCN(C1CCCCC1)S(=O)(=O)c1cccc(C(=O)N2CCCNCC2)c1
InChIInChI=1S/C19H29N3O3S/c1-21(17-8-3-2-4-9-17)26(24,25)18-10-5-7-16(15-18)19(23)22-13-6-11-20-12-14-22/h5,7,10,15,17,20H,2-4,6,8-9,11-14H2,1H3
InChIKeyDHHQMKGFCQCSCM-UHFFFAOYSA-N
XLogP2.08
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclohexyl-N-methyl-4-(piperazine-1-carbonyl)benzenesulfonamide
CID 119402234
3-(1,4-diazepane-1-carbonyl)-N,N-diethylbenzenesulfonamide;hydrochloride
CID 119416501
3-(azetidine-1-carbonyl)-N-methyl-N-(thian-4-yl)benzenesulfonamide
CID 77083695
N-cyclohexyl-3-[4-(4-ethylbenzoyl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide
CID 32769750
3-[cyclopentyl(methyl)sulfamoyl]benzoic acid
CID 43213252
3-[cyclohexyl(methyl)sulfamoyl]-N-methyl-N-piperidin-4-ylbenzamide;hydrochloride
CID 119442993
N-cyclohexyl-N-methyl-3-[4-(2-phenylethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 43035629
N-cyclohexyl-3-[4-(2,4-dimethylbenzoyl)piperidine-1-carbonyl]-N-methylbenzenesulfonamide
CID 46416448
3-(azepane-1-carbonyl)-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 35810133
3-[cyclopropyl(methyl)sulfamoyl]benzoic acid
CID 43247619
(3-benzylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119416326
4-[3-(1,4-diazepane-1-carbonyl)phenyl]sulfonylpiperazin-2-one
CID 119418489

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-(1,4-diazepane-1-carbonyl)-N-methylbenzenesulfonamide?
The IUPAC name of N-cyclohexyl-3-(1,4-diazepane-1-carbonyl)-N-methylbenzenesulfonamide (CID 119416583) is N-cyclohexyl-3-(1,4-diazepane-1-carbonyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for N-cyclohexyl-3-(1,4-diazepane-1-carbonyl)-N-methylbenzenesulfonamide?
The canonical SMILES for N-cyclohexyl-3-(1,4-diazepane-1-carbonyl)-N-methylbenzenesulfonamide is CN(C1CCCCC1)S(=O)(=O)c1cccc(C(=O)N2CCCNCC2)c1.
What is the InChIKey of N-cyclohexyl-3-(1,4-diazepane-1-carbonyl)-N-methylbenzenesulfonamide?
The InChIKey is DHHQMKGFCQCSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3S/c1-21(17-8-3-2-4-9-17)26(24,25)18-10-5-7-16(15-18)19(23)22-13-6-11-20-12-14-22/h5,7,10,15,17,20H,2-4,6,8-9,11-14H2,1H3.
What are the key properties of N-cyclohexyl-3-(1,4-diazepane-1-carbonyl)-N-methylbenzenesulfonamide?
N-cyclohexyl-3-(1,4-diazepane-1-carbonyl)-N-methylbenzenesulfonamide has a molecular weight of 379.53 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-(1,4-diazepane-1-carbonyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 119416583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).