3-(azepan-1-ylsulfonyl)-N-(3-nitrophenyl)benzamide

C19H21N3O5S — CID 1341463

IUPAC3-(azepan-1-ylsulfonyl)-N-(3-nitrophenyl)benzamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C19H21N3O5S/c23-19(20-16-8-6-9-17(14-16)22(24)25)15-7-5-10-18(13-15)28(26,27)21-11-3-1-2-4-12-21/h5-10,13-14H,1-4,11-12H2,(H,20,23)
InChIKeyHAYBKCHPEBZNGW-UHFFFAOYSA-N
MW403.46 g/mol
LogP3.41
Rot. Bonds5

About 3-(azepan-1-ylsulfonyl)-N-(3-nitrophenyl)benzamide

3-(azepan-1-ylsulfonyl)-N-(3-nitrophenyl)benzamide (PubChem CID 1341463) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-(3-nitrophenyl)benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-(3-nitrophenyl)benzamide
PubChem CID1341463
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Name3-(azepan-1-ylsulfonyl)-N-(3-nitrophenyl)benzamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C19H21N3O5S/c23-19(20-16-8-6-9-17(14-16)22(24)25)15-7-5-10-18(13-15)28(26,27)21-11-3-1-2-4-12-21/h5-10,13-14H,1-4,11-12H2,(H,20,23)
InChIKeyHAYBKCHPEBZNGW-UHFFFAOYSA-N
XLogP3.41
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.41
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'}

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Related Compounds

N-Phenyl-3-(1-piperidinylsulfonyl)benzamide
CID 558837
N-{3-[methyl(methylsulfonyl)amino]phenyl}-3-nitrobenzamide
CID 894008
N-{3-nitrophenyl}-3-[(4-methyl-1-piperazinyl)sulfonyl]benzamide
CID 1216483
4-methyl-N-(2-{[(2-nitrophenyl)sulfonyl]amino}ethyl)benzamide
CID 2288845
N-cyclopentyl-3-[methyl(phenyl)sulfamoyl]benzamide
CID 2358978
N-(3-acetamidophenyl)-4-[ethyl(phenyl)sulfamoyl]benzamide
CID 2482626
3-(azepan-1-ylsulfonyl)-4-methyl-N-(4-methylphenyl)benzamide
CID 1250097
3-(azepan-1-ylsulfonyl)-N-[2-(pyrrolidin-1-ylcarbonyl)phenyl]benzamide
CID 3242730
3-[(diethylamino)sulfonyl]-N-(3-methylphenyl)benzamide
CID 789345
3-(cyclopentylsulfamoyl)-N-phenylbenzamide
CID 793738
4-methyl-3-{[(4-methylphenyl)amino]sulfonyl}-N-(3-nitrophenyl)benzamide
CID 1243076
N-[3-(aminosulfonyl)phenyl]-3-nitrobenzamide
CID 2885800

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-(3-nitrophenyl)benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-(3-nitrophenyl)benzamide (CID 1341463) is 3-(azepan-1-ylsulfonyl)-N-(3-nitrophenyl)benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-(3-nitrophenyl)benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-(3-nitrophenyl)benzamide is O=C(Nc1cccc([N+](=O)[O-])c1)c1cccc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-(3-nitrophenyl)benzamide?
The InChIKey is HAYBKCHPEBZNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c23-19(20-16-8-6-9-17(14-16)22(24)25)15-7-5-10-18(13-15)28(26,27)21-11-3-1-2-4-12-21/h5-10,13-14H,1-4,11-12H2,(H,20,23).
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-(3-nitrophenyl)benzamide?
3-(azepan-1-ylsulfonyl)-N-(3-nitrophenyl)benzamide has a molecular weight of 403.46 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-N-(3-nitrophenyl)benzamide is sourced from PubChem (CID 1341463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).