3-(azocane-1-carbonyl)-4-chloro-N-methyl-N-propan-2-ylbenzenesulfonamide

C18H27ClN2O3S — CID 51145580

IUPAC3-(azocane-1-carbonyl)-4-chloro-N-methyl-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCCCCCC2)c1
InChIInChI=1S/C18H27ClN2O3S/c1-14(2)20(3)25(23,24)15-9-10-17(19)16(13-15)18(22)21-11-7-5-4-6-8-12-21/h9-10,13-14H,4-8,11-12H2,1-3H3
InChIKeyKVIVHARPBWDZKD-UHFFFAOYSA-N
MW386.95 g/mol
LogP3.78
Rot. Bonds4

About 3-(azocane-1-carbonyl)-4-chloro-N-methyl-N-propan-2-ylbenzenesulfonamide

3-(azocane-1-carbonyl)-4-chloro-N-methyl-N-propan-2-ylbenzenesulfonamide (PubChem CID 51145580) has the molecular formula C18H27ClN2O3S and a molecular weight of 386.95 g/mol. Its IUPAC name is 3-(azocane-1-carbonyl)-4-chloro-N-methyl-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-(azocane-1-carbonyl)-4-chloro-N-methyl-N-propan-2-ylbenzenesulfonamide
PubChem CID51145580
Molecular FormulaC18H27ClN2O3S
Molecular Weight386.95 g/mol
Exact Mass386.14
IUPAC Name3-(azocane-1-carbonyl)-4-chloro-N-methyl-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCCCCCC2)c1
InChIInChI=1S/C18H27ClN2O3S/c1-14(2)20(3)25(23,24)15-9-10-17(19)16(13-15)18(22)21-11-7-5-4-6-8-12-21/h9-10,13-14H,4-8,11-12H2,1-3H3
InChIKeyKVIVHARPBWDZKD-UHFFFAOYSA-N
XLogP3.78
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.95
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(azetidine-1-carbonyl)-4-chloro-N,N-dimethylbenzenesulfonamide
CID 78802366
ethyl 4-[2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]piperazine-1-carboxylate
CID 36861151
4-chloro-N,N-diethyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 78774378
4-chloro-N-methyl-3-(2-methylpiperidine-1-carbonyl)-N-propan-2-ylbenzenesulfonamide
CID 55331996
4-chloro-N-methyl-3-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
CID 55330186
(2-chloro-5-piperidin-1-ylsulfonylphenyl)-piperidin-1-ylmethanone
CID 1069862
3-(azepane-1-carbonyl)-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 35810133
3-[(4aR,8aR)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]-4-chloro-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 97083994
2-chloro-N-methyl-5-[methyl(propan-2-yl)sulfamoyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 56510508
4-chloro-3-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 46478927
1-[2-chloro-5-(dimethylsulfamoyl)benzoyl]-N-phenylpiperidine-3-carboxamide
CID 42924913
(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78769687

Frequently Asked Questions

What is the IUPAC name of 3-(azocane-1-carbonyl)-4-chloro-N-methyl-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 3-(azocane-1-carbonyl)-4-chloro-N-methyl-N-propan-2-ylbenzenesulfonamide (CID 51145580) is 3-(azocane-1-carbonyl)-4-chloro-N-methyl-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 3-(azocane-1-carbonyl)-4-chloro-N-methyl-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 3-(azocane-1-carbonyl)-4-chloro-N-methyl-N-propan-2-ylbenzenesulfonamide is CC(C)N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCCCCCC2)c1.
What is the InChIKey of 3-(azocane-1-carbonyl)-4-chloro-N-methyl-N-propan-2-ylbenzenesulfonamide?
The InChIKey is KVIVHARPBWDZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O3S/c1-14(2)20(3)25(23,24)15-9-10-17(19)16(13-15)18(22)21-11-7-5-4-6-8-12-21/h9-10,13-14H,4-8,11-12H2,1-3H3.
What are the key properties of 3-(azocane-1-carbonyl)-4-chloro-N-methyl-N-propan-2-ylbenzenesulfonamide?
3-(azocane-1-carbonyl)-4-chloro-N-methyl-N-propan-2-ylbenzenesulfonamide has a molecular weight of 386.95 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azocane-1-carbonyl)-4-chloro-N-methyl-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 51145580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).