4-[(1S)-1-[[2-(azepan-1-yl)-2-oxoethyl]amino]ethyl]-N,N-diethylbenzenesulfonamide

C20H33N3O3S — CID 8643973

IUPAC4-[(1S)-1-[[2-(azepan-1-yl)-2-oxoethyl]amino]ethyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc([C@H](C)NCC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C20H33N3O3S/c1-4-23(5-2)27(25,26)19-12-10-18(11-13-19)17(3)21-16-20(24)22-14-8-6-7-9-15-22/h10-13,17,21H,4-9,14-16H2,1-3H3/t17-/m0/s1
InChIKeyOAAFAUWNMZOPET-KRWDZBQOSA-N
MW395.57 g/mol
LogP2.77
Rot. Bonds8

About 4-[(1S)-1-[[2-(azepan-1-yl)-2-oxoethyl]amino]ethyl]-N,N-diethylbenzenesulfonamide

4-[(1S)-1-[[2-(azepan-1-yl)-2-oxoethyl]amino]ethyl]-N,N-diethylbenzenesulfonamide (PubChem CID 8643973) has the molecular formula C20H33N3O3S and a molecular weight of 395.57 g/mol. Its IUPAC name is 4-[(1S)-1-[[2-(azepan-1-yl)-2-oxoethyl]amino]ethyl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(1S)-1-[[2-(azepan-1-yl)-2-oxoethyl]amino]ethyl]-N,N-diethylbenzenesulfonamide
PubChem CID8643973
Molecular FormulaC20H33N3O3S
Molecular Weight395.57 g/mol
Exact Mass395.22
IUPAC Name4-[(1S)-1-[[2-(azepan-1-yl)-2-oxoethyl]amino]ethyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc([C@H](C)NCC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C20H33N3O3S/c1-4-23(5-2)27(25,26)19-12-10-18(11-13-19)17(3)21-16-20(24)22-14-8-6-7-9-15-22/h10-13,17,21H,4-9,14-16H2,1-3H3/t17-/m0/s1
InChIKeyOAAFAUWNMZOPET-KRWDZBQOSA-N
XLogP2.77
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(1S)-1-[[2-(azepan-1-yl)-2-oxoethyl]amino]ethyl]-N,N-diethylbenzenesulfonamide with MolForge

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Related Compounds

N,N-diethyl-4-[(1R)-1-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]benzenesulfonamide
CID 8649700
2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-piperidin-1-ylethanone
CID 81347710
N,N-diethyl-4-[1-(2-hydroxyethylamino)ethyl]benzenesulfonamide
CID 111750198
2-[1-(4-bromophenyl)ethylamino]-1-piperidin-1-ylethanone
CID 60674178
2-[[(1R)-1-phenylethyl]amino]-1-piperidin-1-ylethanone
CID 28564943
N-[2-(azetidin-1-yl)-2-oxoethyl]-4-(diethylsulfamoyl)benzamide
CID 7601424
2-[[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]amino]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylacetamide
CID 8650299
2-[[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]amino]-N-methyl-N-phenylacetamide
CID 8643844
2-[[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]amino]-N-methyl-N-[(1R)-1-phenylethyl]acetamide
CID 8650517
N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide
CID 55338802
N,N-diethyl-4-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]sulfonylbenzenesulfonamide
CID 24525790
2-[[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]amino]-N-(2,3-dimethylphenyl)acetamide
CID 9393924

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[2-(azepan-1-yl)-2-oxoethyl]amino]ethyl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-[(1S)-1-[[2-(azepan-1-yl)-2-oxoethyl]amino]ethyl]-N,N-diethylbenzenesulfonamide (CID 8643973) is 4-[(1S)-1-[[2-(azepan-1-yl)-2-oxoethyl]amino]ethyl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[(1S)-1-[[2-(azepan-1-yl)-2-oxoethyl]amino]ethyl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[(1S)-1-[[2-(azepan-1-yl)-2-oxoethyl]amino]ethyl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc([C@H](C)NCC(=O)N2CCCCCC2)cc1.
What is the InChIKey of 4-[(1S)-1-[[2-(azepan-1-yl)-2-oxoethyl]amino]ethyl]-N,N-diethylbenzenesulfonamide?
The InChIKey is OAAFAUWNMZOPET-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H33N3O3S/c1-4-23(5-2)27(25,26)19-12-10-18(11-13-19)17(3)21-16-20(24)22-14-8-6-7-9-15-22/h10-13,17,21H,4-9,14-16H2,1-3H3/t17-/m0/s1.
What are the key properties of 4-[(1S)-1-[[2-(azepan-1-yl)-2-oxoethyl]amino]ethyl]-N,N-diethylbenzenesulfonamide?
4-[(1S)-1-[[2-(azepan-1-yl)-2-oxoethyl]amino]ethyl]-N,N-diethylbenzenesulfonamide has a molecular weight of 395.57 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[2-(azepan-1-yl)-2-oxoethyl]amino]ethyl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 8643973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).