4-(azepan-1-ylsulfonyl)-N-cyclopentyl-N-[(4-ethoxyphenyl)methyl]benzenesulfonamide

C26H36N2O5S2 — CID 3192396

IUPAC4-(azepan-1-ylsulfonyl)-N-cyclopentyl-N-[(4-ethoxyphenyl)methyl]benzenesulfonamide
SMILESCCOc1ccc(CN(C2CCCC2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C26H36N2O5S2/c1-2-33-24-13-11-22(12-14-24)21-28(23-9-5-6-10-23)35(31,32)26-17-15-25(16-18-26)34(29,30)27-19-7-3-4-8-20-27/h11-18,23H,2-10,19-21H2,1H3
InChIKeyQCEOZRPHCOYOIX-UHFFFAOYSA-N
MW520.72 g/mol
LogP4.78
Rot. Bonds9

About 4-(azepan-1-ylsulfonyl)-N-cyclopentyl-N-[(4-ethoxyphenyl)methyl]benzenesulfonamide

4-(azepan-1-ylsulfonyl)-N-cyclopentyl-N-[(4-ethoxyphenyl)methyl]benzenesulfonamide (PubChem CID 3192396) has the molecular formula C26H36N2O5S2 and a molecular weight of 520.72 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-cyclopentyl-N-[(4-ethoxyphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-cyclopentyl-N-[(4-ethoxyphenyl)methyl]benzenesulfonamide
PubChem CID3192396
Molecular FormulaC26H36N2O5S2
Molecular Weight520.72 g/mol
Exact Mass520.21
IUPAC Name4-(azepan-1-ylsulfonyl)-N-cyclopentyl-N-[(4-ethoxyphenyl)methyl]benzenesulfonamide
SMILESCCOc1ccc(CN(C2CCCC2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C26H36N2O5S2/c1-2-33-24-13-11-22(12-14-24)21-28(23-9-5-6-10-23)35(31,32)26-17-15-25(16-18-26)34(29,30)27-19-7-3-4-8-20-27/h11-18,23H,2-10,19-21H2,1H3
InChIKeyQCEOZRPHCOYOIX-UHFFFAOYSA-N
XLogP4.78
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.72
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(azepan-1-ylsulfonyl)-N-cyclopentyl-N-[(4-ethoxyphenyl)methyl]benzenesulfonamide with MolForge

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Related Compounds

N-[(4-ethoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 1176687
4-(azepan-1-ylsulfonyl)-N-[(4-ethoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 98100751
N-[(4-ethoxyphenyl)methyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine
CID 9113349
1-(4-ethoxyphenyl)sulfonyl-4-pyrrolidin-1-ylpiperidine
CID 87024749
4-N-[(4-ethoxyphenyl)methyl]-1-N,1-N-dimethyl-4-N-[(1R,2S)-2-methylcyclohexyl]benzene-1,4-disulfonamide
CID 40629286
N-cyclopentyl-4-ethoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788659
2-[benzyl-(4-ethoxyphenyl)sulfonylamino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43874695
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-ethoxybenzenesulfonamide
CID 21372462
cyclobutyl-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 2664075
azepan-1-yl-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]methanone
CID 35062852
N-cyclopropyl-4-ethoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 51204434
N-benzyl-N-cyclopentyl-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzenesulfonamide
CID 6551567

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-cyclopentyl-N-[(4-ethoxyphenyl)methyl]benzenesulfonamide?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-cyclopentyl-N-[(4-ethoxyphenyl)methyl]benzenesulfonamide (CID 3192396) is 4-(azepan-1-ylsulfonyl)-N-cyclopentyl-N-[(4-ethoxyphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-cyclopentyl-N-[(4-ethoxyphenyl)methyl]benzenesulfonamide?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-cyclopentyl-N-[(4-ethoxyphenyl)methyl]benzenesulfonamide is CCOc1ccc(CN(C2CCCC2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-cyclopentyl-N-[(4-ethoxyphenyl)methyl]benzenesulfonamide?
The InChIKey is QCEOZRPHCOYOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O5S2/c1-2-33-24-13-11-22(12-14-24)21-28(23-9-5-6-10-23)35(31,32)26-17-15-25(16-18-26)34(29,30)27-19-7-3-4-8-20-27/h11-18,23H,2-10,19-21H2,1H3.
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-cyclopentyl-N-[(4-ethoxyphenyl)methyl]benzenesulfonamide?
4-(azepan-1-ylsulfonyl)-N-cyclopentyl-N-[(4-ethoxyphenyl)methyl]benzenesulfonamide has a molecular weight of 520.72 g/mol, XLogP of 4.78, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-cyclopentyl-N-[(4-ethoxyphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 3192396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).