3-(azepane-1-carbonyl)-N-butylbenzenesulfonamide

C17H26N2O3S — CID 17226694

IUPAC3-(azepane-1-carbonyl)-N-butylbenzenesulfonamide
SMILESCCCCNS(=O)(=O)c1cccc(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C17H26N2O3S/c1-2-3-11-18-23(21,22)16-10-8-9-15(14-16)17(20)19-12-6-4-5-7-13-19/h8-10,14,18H,2-7,11-13H2,1H3
InChIKeyYGZYFLNFOOPPFK-UHFFFAOYSA-N
MW338.47 g/mol
LogP2.78
Rot. Bonds6

About 3-(azepane-1-carbonyl)-N-butylbenzenesulfonamide

3-(azepane-1-carbonyl)-N-butylbenzenesulfonamide (PubChem CID 17226694) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is 3-(azepane-1-carbonyl)-N-butylbenzenesulfonamide.

Molecular Properties

Compound Name3-(azepane-1-carbonyl)-N-butylbenzenesulfonamide
PubChem CID17226694
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name3-(azepane-1-carbonyl)-N-butylbenzenesulfonamide
SMILESCCCCNS(=O)(=O)c1cccc(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C17H26N2O3S/c1-2-3-11-18-23(21,22)16-10-8-9-15(14-16)17(20)19-12-6-4-5-7-13-19/h8-10,14,18H,2-7,11-13H2,1H3
InChIKeyYGZYFLNFOOPPFK-UHFFFAOYSA-N
XLogP2.78
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 17226649
N-butyl-3-(4-methylpiperazine-1-carbonyl)benzenesulfonamide
CID 17226728
N-(3-phenylpropyl)-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 109063301
3-(piperidine-1-carbonyl)-N-(3-pyrazol-1-ylpropyl)benzenesulfonamide
CID 72877749
N-pentyl-4-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 109059171
N-[(2-methylphenyl)methyl]-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 109063280
N-[2-(oxan-2-yl)ethyl]-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 72896002
N-butyl-4-methoxy-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 53280836
3-(azetidine-1-carbonyl)-N-[2-(2,5-dimethylphenyl)ethyl]benzenesulfonamide
CID 77097982
N-[3-(dimethylamino)propyl]-3-(morpholine-4-carbonyl)benzenesulfonamide
CID 110677143
N-butyl-3-(2-methylpropanoyl)benzenesulfonamide
CID 39383401
3-(azepane-1-carbonyl)-N-phenylbenzenesulfonamide
CID 56919558

Frequently Asked Questions

What is the IUPAC name of 3-(azepane-1-carbonyl)-N-butylbenzenesulfonamide?
The IUPAC name of 3-(azepane-1-carbonyl)-N-butylbenzenesulfonamide (CID 17226694) is 3-(azepane-1-carbonyl)-N-butylbenzenesulfonamide.
What is the SMILES notation for 3-(azepane-1-carbonyl)-N-butylbenzenesulfonamide?
The canonical SMILES for 3-(azepane-1-carbonyl)-N-butylbenzenesulfonamide is CCCCNS(=O)(=O)c1cccc(C(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-(azepane-1-carbonyl)-N-butylbenzenesulfonamide?
The InChIKey is YGZYFLNFOOPPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-2-3-11-18-23(21,22)16-10-8-9-15(14-16)17(20)19-12-6-4-5-7-13-19/h8-10,14,18H,2-7,11-13H2,1H3.
What are the key properties of 3-(azepane-1-carbonyl)-N-butylbenzenesulfonamide?
3-(azepane-1-carbonyl)-N-butylbenzenesulfonamide has a molecular weight of 338.47 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepane-1-carbonyl)-N-butylbenzenesulfonamide is sourced from PubChem (CID 17226694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).