N-[3-(azepane-1-carbonyl)phenyl]-4-ethoxybenzenesulfonamide

C21H26N2O4S — CID 7398605

IUPACN-[3-(azepane-1-carbonyl)phenyl]-4-ethoxybenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCCCCC3)c2)cc1
InChIInChI=1S/C21H26N2O4S/c1-2-27-19-10-12-20(13-11-19)28(25,26)22-18-9-7-8-17(16-18)21(24)23-14-5-3-4-6-15-23/h7-13,16,22H,2-6,14-15H2,1H3
InChIKeyFPAUPFWWESTOKB-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.90
Rot. Bonds6

About N-[3-(azepane-1-carbonyl)phenyl]-4-ethoxybenzenesulfonamide

N-[3-(azepane-1-carbonyl)phenyl]-4-ethoxybenzenesulfonamide (PubChem CID 7398605) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is N-[3-(azepane-1-carbonyl)phenyl]-4-ethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(azepane-1-carbonyl)phenyl]-4-ethoxybenzenesulfonamide
PubChem CID7398605
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC NameN-[3-(azepane-1-carbonyl)phenyl]-4-ethoxybenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCCCCC3)c2)cc1
InChIInChI=1S/C21H26N2O4S/c1-2-27-19-10-12-20(13-11-19)28(25,26)22-18-9-7-8-17(16-18)21(24)23-14-5-3-4-6-15-23/h7-13,16,22H,2-6,14-15H2,1H3
InChIKeyFPAUPFWWESTOKB-UHFFFAOYSA-N
XLogP3.90
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(azocane-1-carbonyl)-N-(4-ethoxyphenyl)benzenesulfonamide
CID 55370420
3-(azepane-1-carbonyl)-N-(4-ethoxyphenyl)benzenesulfonamide
CID 9314938
1-(4-ethoxyphenyl)sulfonyl-N-[3-(pyrrolidine-1-carbonyl)phenyl]piperidine-4-carboxamide
CID 30872943
4-(2-methylpropyl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 39329690
N-[3-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 108545962
methyl 3-[[3-(pyrrolidine-1-carbonyl)phenyl]sulfonylamino]benzoate
CID 47946892
3-[2-[3-[(4-ethoxyphenyl)sulfonylamino]phenyl]ethynyl]benzoic acid
CID 25358850
3-[(4-ethoxyphenyl)sulfonylamino]-N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]benzamide
CID 25472628
4-ethoxy-N-[3-(2-thiophen-2-ylpyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 55349589
[3-(4-ethoxyphenyl)phenyl]-pyrrolidin-1-ylmethanone
CID 162660899
3-[(4-ethoxyphenyl)sulfonylamino]-N-[3-(4-ethylpiperazin-1-yl)propyl]benzamide
CID 55660110
N-(4-ethoxyphenyl)-4-methyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 27670419

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepane-1-carbonyl)phenyl]-4-ethoxybenzenesulfonamide?
The IUPAC name of N-[3-(azepane-1-carbonyl)phenyl]-4-ethoxybenzenesulfonamide (CID 7398605) is N-[3-(azepane-1-carbonyl)phenyl]-4-ethoxybenzenesulfonamide.
What is the SMILES notation for N-[3-(azepane-1-carbonyl)phenyl]-4-ethoxybenzenesulfonamide?
The canonical SMILES for N-[3-(azepane-1-carbonyl)phenyl]-4-ethoxybenzenesulfonamide is CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCCCCC3)c2)cc1.
What is the InChIKey of N-[3-(azepane-1-carbonyl)phenyl]-4-ethoxybenzenesulfonamide?
The InChIKey is FPAUPFWWESTOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-2-27-19-10-12-20(13-11-19)28(25,26)22-18-9-7-8-17(16-18)21(24)23-14-5-3-4-6-15-23/h7-13,16,22H,2-6,14-15H2,1H3.
What are the key properties of N-[3-(azepane-1-carbonyl)phenyl]-4-ethoxybenzenesulfonamide?
N-[3-(azepane-1-carbonyl)phenyl]-4-ethoxybenzenesulfonamide has a molecular weight of 402.52 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepane-1-carbonyl)phenyl]-4-ethoxybenzenesulfonamide is sourced from PubChem (CID 7398605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).