N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-nitrobenzamide

C20H23N3O5S — CID 17432348

IUPACN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-nitrobenzamide
SMILESCc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C20H23N3O5S/c1-15-9-10-17(21-20(24)16-7-6-8-18(13-16)23(25)26)14-19(15)29(27,28)22-11-4-2-3-5-12-22/h6-10,13-14H,2-5,11-12H2,1H3,(H,21,24)
InChIKeyBVUHBGLMAFPYFJ-UHFFFAOYSA-N
MW417.49 g/mol
LogP3.72
Rot. Bonds5

About N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-nitrobenzamide

N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-nitrobenzamide (PubChem CID 17432348) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-nitrobenzamide
PubChem CID17432348
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC NameN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-nitrobenzamide
SMILESCc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C20H23N3O5S/c1-15-9-10-17(21-20(24)16-7-6-8-18(13-16)23(25)26)14-19(15)29(27,28)22-11-4-2-3-5-12-22/h6-10,13-14H,2-5,11-12H2,1H3,(H,21,24)
InChIKeyBVUHBGLMAFPYFJ-UHFFFAOYSA-N
XLogP3.72
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-nitrobenzamide 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

4-methyl-N-(4-nitrophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2876490
[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 4840619
3-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 1011529
3-nitro-N-(3-piperidin-1-ylsulfonylphenyl)benzamide
CID 7759828
4-methyl-N-(2-methyl-5-nitrophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 8991630
3,5-dimethyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)benzamide
CID 24635475
4-methyl-N-[(3-nitrophenyl)methyl]-3-piperidin-1-ylsulfonylaniline
CID 78836052
3-(methoxymethyl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)benzamide
CID 33181811
N-(3-acetamidophenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 7914517
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3,5-difluorobenzamide
CID 3602667
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 24635451
N-[3-(azepan-1-ylsulfonyl)phenyl]-3,5-dinitrobenzamide
CID 13098766

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-nitrobenzamide?
The IUPAC name of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-nitrobenzamide (CID 17432348) is N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-nitrobenzamide?
The canonical SMILES for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-nitrobenzamide is Cc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-nitrobenzamide?
The InChIKey is BVUHBGLMAFPYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-15-9-10-17(21-20(24)16-7-6-8-18(13-16)23(25)26)14-19(15)29(27,28)22-11-4-2-3-5-12-22/h6-10,13-14H,2-5,11-12H2,1H3,(H,21,24).
What are the key properties of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-nitrobenzamide?
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-nitrobenzamide has a molecular weight of 417.49 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-nitrobenzamide is sourced from PubChem (CID 17432348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).