N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[benzyl(ethyl)amino]acetamide

C23H31N3O3S — CID 8563826

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-2-[benzyl(ethyl)amino]acetamide
SMILESCCN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Cc1ccccc1
InChIInChI=1S/C23H31N3O3S/c1-2-25(18-20-10-6-5-7-11-20)19-23(27)24-21-12-14-22(15-13-21)30(28,29)26-16-8-3-4-9-17-26/h5-7,10-15H,2-4,8-9,16-19H2,1H3,(H,24,27)
InChIKeyITWYKOSLJNPACH-UHFFFAOYSA-N
MW429.59 g/mol
LogP3.71
Rot. Bonds8

About N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[benzyl(ethyl)amino]acetamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[benzyl(ethyl)amino]acetamide (PubChem CID 8563826) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[benzyl(ethyl)amino]acetamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-[benzyl(ethyl)amino]acetamide
PubChem CID8563826
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-[benzyl(ethyl)amino]acetamide
SMILESCCN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Cc1ccccc1
InChIInChI=1S/C23H31N3O3S/c1-2-25(18-20-10-6-5-7-11-20)19-23(27)24-21-12-14-22(15-13-21)30(28,29)26-16-8-3-4-9-17-26/h5-7,10-15H,2-4,8-9,16-19H2,1H3,(H,24,27)
InChIKeyITWYKOSLJNPACH-UHFFFAOYSA-N
XLogP3.71
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[benzyl(ethyl)amino]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 8541265
N-ethyl-2-[ethyl-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]amino]acetamide
CID 9432967
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 135718628
2-[(4-ethylphenyl)methyl-methylamino]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 8907976
2-[(3-chlorophenyl)methyl-ethylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 52682337
3-[benzyl(ethyl)amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 112807048
2-[ethyl-[(4-methoxyphenyl)methyl]amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 55838681
benzyl-methyl-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]azanium
CID 8901136
2-[(4-bromophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 2698720
N-benzyl-N-ethyl-4-piperidin-1-ylsulfonylbenzamide
CID 9098546
2-(benzenesulfonyl)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 3160801
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-[(2-phenylacetyl)amino]propanamide
CID 55499906

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[benzyl(ethyl)amino]acetamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[benzyl(ethyl)amino]acetamide (CID 8563826) is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[benzyl(ethyl)amino]acetamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[benzyl(ethyl)amino]acetamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[benzyl(ethyl)amino]acetamide is CCN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Cc1ccccc1.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[benzyl(ethyl)amino]acetamide?
The InChIKey is ITWYKOSLJNPACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-2-25(18-20-10-6-5-7-11-20)19-23(27)24-21-12-14-22(15-13-21)30(28,29)26-16-8-3-4-9-17-26/h5-7,10-15H,2-4,8-9,16-19H2,1H3,(H,24,27).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[benzyl(ethyl)amino]acetamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[benzyl(ethyl)amino]acetamide has a molecular weight of 429.59 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[benzyl(ethyl)amino]acetamide is sourced from PubChem (CID 8563826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).