N-[4-(azepan-1-ylsulfonyl)phenyl]-2-benzylsulfonylacetamide

C21H26N2O5S2 — CID 1292276

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-2-benzylsulfonylacetamide
SMILESO=C(CS(=O)(=O)Cc1ccccc1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C21H26N2O5S2/c24-21(17-29(25,26)16-18-8-4-3-5-9-18)22-19-10-12-20(13-11-19)30(27,28)23-14-6-1-2-7-15-23/h3-5,8-13H,1-2,6-7,14-17H2,(H,22,24)
InChIKeyVQMAYVCVACROJN-UHFFFAOYSA-N
MW450.58 g/mol
LogP2.80
Rot. Bonds7

About N-[4-(azepan-1-ylsulfonyl)phenyl]-2-benzylsulfonylacetamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-2-benzylsulfonylacetamide (PubChem CID 1292276) has the molecular formula C21H26N2O5S2 and a molecular weight of 450.58 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-benzylsulfonylacetamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-benzylsulfonylacetamide
PubChem CID1292276
Molecular FormulaC21H26N2O5S2
Molecular Weight450.58 g/mol
Exact Mass450.13
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-benzylsulfonylacetamide
SMILESO=C(CS(=O)(=O)Cc1ccccc1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C21H26N2O5S2/c24-21(17-29(25,26)16-18-8-4-3-5-9-18)22-19-10-12-20(13-11-19)30(27,28)23-14-6-1-2-7-15-23/h3-5,8-13H,1-2,6-7,14-17H2,(H,22,24)
InChIKeyVQMAYVCVACROJN-UHFFFAOYSA-N
XLogP2.80
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-(azepan-1-ylsulfonyl)phenyl]-2-benzylsulfonylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-{[2-(4-sulfamoylphenyl)ethyl]sulfamoyl}phenyl)acetamide
CID 1977749
N-(4-{[(3-phenylpropyl)amino]sulfonyl}phenyl)acetamide
CID 2164921
N-(4-(((1-Methylethyl)(phenylmethyl)amino)sulfonyl)phenyl)acetamide
CID 669165
N-{4-[(3-methylphenyl)sulfamoyl]phenyl}acetamide
CID 720108
N-(3-methylphenyl)-3-(phenylsulfonyl)propanamide
CID 716755
N-[4-(acetylsulfamoyl)phenyl]-2-phenylsulfanylacetamide
CID 1321236
2-(4-methylphenyl)sulfanyl-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4789030
N-(4-(((2-Phenylethyl)amino)sulfonyl)phenyl)ethanamide
CID 669172
N-[4-(4-Methyl-benzylsulfamoyl)-phenyl]-acetamide
CID 669174
N,3-diphenyl-5,6-dihydro-1,4-dithiine-2-carboxamide 1,1,4,4-tetraoxide
CID 1271299
(E)-N-[4-(cycloheptylsulfamoyl)phenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide
CID 9805603
(E)-N-methyl-N-[4-[(1-methylpiperidin-4-yl)sulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide
CID 15049716

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-benzylsulfonylacetamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-benzylsulfonylacetamide (CID 1292276) is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-benzylsulfonylacetamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-benzylsulfonylacetamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-benzylsulfonylacetamide is O=C(CS(=O)(=O)Cc1ccccc1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-benzylsulfonylacetamide?
The InChIKey is VQMAYVCVACROJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S2/c24-21(17-29(25,26)16-18-8-4-3-5-9-18)22-19-10-12-20(13-11-19)30(27,28)23-14-6-1-2-7-15-23/h3-5,8-13H,1-2,6-7,14-17H2,(H,22,24).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-benzylsulfonylacetamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-benzylsulfonylacetamide has a molecular weight of 450.58 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-benzylsulfonylacetamide is sourced from PubChem (CID 1292276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).