3-(azetidine-1-carbonyl)-N-methyl-N-(thian-4-yl)benzenesulfonamide

C16H22N2O3S2 — CID 77083695

IUPAC3-(azetidine-1-carbonyl)-N-methyl-N-(thian-4-yl)benzenesulfonamide
SMILESCN(C1CCSCC1)S(=O)(=O)c1cccc(C(=O)N2CCC2)c1
InChIInChI=1S/C16H22N2O3S2/c1-17(14-6-10-22-11-7-14)23(20,21)15-5-2-4-13(12-15)16(19)18-8-3-9-18/h2,4-5,12,14H,3,6-11H2,1H3
InChIKeyVRGLKMANWMMUMM-UHFFFAOYSA-N
MW354.50 g/mol
LogP2.05
Rot. Bonds4

About 3-(azetidine-1-carbonyl)-N-methyl-N-(thian-4-yl)benzenesulfonamide

3-(azetidine-1-carbonyl)-N-methyl-N-(thian-4-yl)benzenesulfonamide (PubChem CID 77083695) has the molecular formula C16H22N2O3S2 and a molecular weight of 354.50 g/mol. Its IUPAC name is 3-(azetidine-1-carbonyl)-N-methyl-N-(thian-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(azetidine-1-carbonyl)-N-methyl-N-(thian-4-yl)benzenesulfonamide
PubChem CID77083695
Molecular FormulaC16H22N2O3S2
Molecular Weight354.50 g/mol
Exact Mass354.11
IUPAC Name3-(azetidine-1-carbonyl)-N-methyl-N-(thian-4-yl)benzenesulfonamide
SMILESCN(C1CCSCC1)S(=O)(=O)c1cccc(C(=O)N2CCC2)c1
InChIInChI=1S/C16H22N2O3S2/c1-17(14-6-10-22-11-7-14)23(20,21)15-5-2-4-13(12-15)16(19)18-8-3-9-18/h2,4-5,12,14H,3,6-11H2,1H3
InChIKeyVRGLKMANWMMUMM-UHFFFAOYSA-N
XLogP2.05
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclohexyl-3-(1,4-diazepane-1-carbonyl)-N-methylbenzenesulfonamide
CID 119416583
N-cyclohexyl-3-[4-(4-ethylbenzoyl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide
CID 32769750
3-[cyclopentyl(methyl)sulfamoyl]benzoic acid
CID 43213252
3-[cyclopropyl(methyl)sulfamoyl]benzoic acid
CID 43247619
3-(azepane-1-carbonyl)-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 35810133
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-[3-(dimethylamino)piperidine-1-carbonyl]-N-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 56561398
N,N-dimethyl-3-[3-(methylamino)piperidine-1-carbonyl]benzenesulfonamide;hydrochloride
CID 119492403
N,N-dimethyl-3-(tribromomethylsulfonyl)benzamide;pyrrolidin-1-yl-[3-(tribromomethylsulfonyl)phenyl]methanone
CID 91282394
N-benzyl-N-methyl-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 109063284
[3-(azetidin-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 142545287

Frequently Asked Questions

What is the IUPAC name of 3-(azetidine-1-carbonyl)-N-methyl-N-(thian-4-yl)benzenesulfonamide?
The IUPAC name of 3-(azetidine-1-carbonyl)-N-methyl-N-(thian-4-yl)benzenesulfonamide (CID 77083695) is 3-(azetidine-1-carbonyl)-N-methyl-N-(thian-4-yl)benzenesulfonamide.
What is the SMILES notation for 3-(azetidine-1-carbonyl)-N-methyl-N-(thian-4-yl)benzenesulfonamide?
The canonical SMILES for 3-(azetidine-1-carbonyl)-N-methyl-N-(thian-4-yl)benzenesulfonamide is CN(C1CCSCC1)S(=O)(=O)c1cccc(C(=O)N2CCC2)c1.
What is the InChIKey of 3-(azetidine-1-carbonyl)-N-methyl-N-(thian-4-yl)benzenesulfonamide?
The InChIKey is VRGLKMANWMMUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S2/c1-17(14-6-10-22-11-7-14)23(20,21)15-5-2-4-13(12-15)16(19)18-8-3-9-18/h2,4-5,12,14H,3,6-11H2,1H3.
What are the key properties of 3-(azetidine-1-carbonyl)-N-methyl-N-(thian-4-yl)benzenesulfonamide?
3-(azetidine-1-carbonyl)-N-methyl-N-(thian-4-yl)benzenesulfonamide has a molecular weight of 354.50 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azetidine-1-carbonyl)-N-methyl-N-(thian-4-yl)benzenesulfonamide is sourced from PubChem (CID 77083695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).