3-(3,5-dimethylazepane-1-carbonyl)-4,5-dimethylbenzenesulfonamide

C17H26N2O3S — CID 102560580

IUPAC3-(3,5-dimethylazepane-1-carbonyl)-4,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(N)(=O)=O)cc(C(=O)N2CCC(C)CC(C)C2)c1C
InChIInChI=1S/C17H26N2O3S/c1-11-5-6-19(10-12(2)7-11)17(20)16-9-15(23(18,21)22)8-13(3)14(16)4/h8-9,11-12H,5-7,10H2,1-4H3,(H2,18,21,22)
InChIKeyAQTAFMZUPQJNMP-UHFFFAOYSA-N
MW338.47 g/mol
LogP2.46
Rot. Bonds2

About 3-(3,5-dimethylazepane-1-carbonyl)-4,5-dimethylbenzenesulfonamide

3-(3,5-dimethylazepane-1-carbonyl)-4,5-dimethylbenzenesulfonamide (PubChem CID 102560580) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is 3-(3,5-dimethylazepane-1-carbonyl)-4,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-(3,5-dimethylazepane-1-carbonyl)-4,5-dimethylbenzenesulfonamide
PubChem CID102560580
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name3-(3,5-dimethylazepane-1-carbonyl)-4,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(N)(=O)=O)cc(C(=O)N2CCC(C)CC(C)C2)c1C
InChIInChI=1S/C17H26N2O3S/c1-11-5-6-19(10-12(2)7-11)17(20)16-9-15(23(18,21)22)8-13(3)14(16)4/h8-9,11-12H,5-7,10H2,1-4H3,(H2,18,21,22)
InChIKeyAQTAFMZUPQJNMP-UHFFFAOYSA-N
XLogP2.46
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-3-(3-methylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 62732706
4-methyl-3-(3-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 60635809
4-ethoxy-3-(3-methylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 65386859
5-chloro-2-methyl-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 82878062
2,3-dimethyl-5-sulfamoylbenzamide
CID 65373668
(2,3-dimethyl-5-methylsulfonylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997159
5-(3-methylpyrrolidine-1-carbonyl)-1-propan-2-ylpyrrole-3-sulfonamide
CID 114612226
3,4-difluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonamide
CID 103540940
3-(3,4-dimethylpyrrolidine-1-carbonyl)-4-methylbenzenesulfonamide
CID 79036562
(2,3-dimethyl-5-methylsulfonylphenyl)-(4-pyrrolidin-3-ylpiperidin-1-yl)methanone
CID 167920755
3-(3-methylpyrrolidine-1-carbonyl)-5-nitrobenzenesulfonamide
CID 65388778
4-methyl-3-[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]benzenesulfonamide
CID 124606077

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylazepane-1-carbonyl)-4,5-dimethylbenzenesulfonamide?
The IUPAC name of 3-(3,5-dimethylazepane-1-carbonyl)-4,5-dimethylbenzenesulfonamide (CID 102560580) is 3-(3,5-dimethylazepane-1-carbonyl)-4,5-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-(3,5-dimethylazepane-1-carbonyl)-4,5-dimethylbenzenesulfonamide?
The canonical SMILES for 3-(3,5-dimethylazepane-1-carbonyl)-4,5-dimethylbenzenesulfonamide is Cc1cc(S(N)(=O)=O)cc(C(=O)N2CCC(C)CC(C)C2)c1C.
What is the InChIKey of 3-(3,5-dimethylazepane-1-carbonyl)-4,5-dimethylbenzenesulfonamide?
The InChIKey is AQTAFMZUPQJNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-11-5-6-19(10-12(2)7-11)17(20)16-9-15(23(18,21)22)8-13(3)14(16)4/h8-9,11-12H,5-7,10H2,1-4H3,(H2,18,21,22).
What are the key properties of 3-(3,5-dimethylazepane-1-carbonyl)-4,5-dimethylbenzenesulfonamide?
3-(3,5-dimethylazepane-1-carbonyl)-4,5-dimethylbenzenesulfonamide has a molecular weight of 338.47 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylazepane-1-carbonyl)-4,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 102560580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).