3-(azepan-1-ylsulfonyl)-N-(2-fluoro-5-nitrophenyl)benzamide

C19H20FN3O5S — CID 2370710

IUPAC3-(azepan-1-ylsulfonyl)-N-(2-fluoro-5-nitrophenyl)benzamide
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1F)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C19H20FN3O5S/c20-17-9-8-15(23(25)26)13-18(17)21-19(24)14-6-5-7-16(12-14)29(27,28)22-10-3-1-2-4-11-22/h5-9,12-13H,1-4,10-11H2,(H,21,24)
InChIKeyBPVWYRAONRMLEC-UHFFFAOYSA-N
MW421.45 g/mol
LogP3.55
Rot. Bonds5

About 3-(azepan-1-ylsulfonyl)-N-(2-fluoro-5-nitrophenyl)benzamide

3-(azepan-1-ylsulfonyl)-N-(2-fluoro-5-nitrophenyl)benzamide (PubChem CID 2370710) has the molecular formula C19H20FN3O5S and a molecular weight of 421.45 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-(2-fluoro-5-nitrophenyl)benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-(2-fluoro-5-nitrophenyl)benzamide
PubChem CID2370710
Molecular FormulaC19H20FN3O5S
Molecular Weight421.45 g/mol
Exact Mass421.11
IUPAC Name3-(azepan-1-ylsulfonyl)-N-(2-fluoro-5-nitrophenyl)benzamide
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1F)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C19H20FN3O5S/c20-17-9-8-15(23(25)26)13-18(17)21-19(24)14-6-5-7-16(12-14)29(27,28)22-10-3-1-2-4-11-22/h5-9,12-13H,1-4,10-11H2,(H,21,24)
InChIKeyBPVWYRAONRMLEC-UHFFFAOYSA-N
XLogP3.55
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.55
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-(2-fluoro-5-nitrophenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 18267838
3-(azepan-1-ylsulfonyl)-N-(2,5-difluorophenyl)benzamide
CID 2711406
3-nitro-N-(3-piperidin-1-ylsulfonylphenyl)benzamide
CID 7759828
3-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 1011529
N-(2-methoxy-4-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide
CID 1300430
N-[3-(azepan-1-ylsulfonyl)phenyl]-3,5-dinitrobenzamide
CID 13098766
N-[2-(4-nitroanilino)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 41262654
N-(2-fluoro-4-methylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 26522940
N-(2-fluoro-5-nitrophenyl)-5-morpholin-4-ylsulfonyl-2-piperidin-1-ylbenzamide
CID 55363320
3-(azepan-1-ylsulfonyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55507070
N-(2-aminophenyl)-3-(azepan-1-ylsulfonyl)benzamide;hydrochloride
CID 119422102
4-(azepan-1-ylsulfonyl)-N-(5-chloro-2-fluorophenyl)benzamide
CID 8759383

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-(2-fluoro-5-nitrophenyl)benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-(2-fluoro-5-nitrophenyl)benzamide (CID 2370710) is 3-(azepan-1-ylsulfonyl)-N-(2-fluoro-5-nitrophenyl)benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-(2-fluoro-5-nitrophenyl)benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-(2-fluoro-5-nitrophenyl)benzamide is O=C(Nc1cc([N+](=O)[O-])ccc1F)c1cccc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-(2-fluoro-5-nitrophenyl)benzamide?
The InChIKey is BPVWYRAONRMLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O5S/c20-17-9-8-15(23(25)26)13-18(17)21-19(24)14-6-5-7-16(12-14)29(27,28)22-10-3-1-2-4-11-22/h5-9,12-13H,1-4,10-11H2,(H,21,24).
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-(2-fluoro-5-nitrophenyl)benzamide?
3-(azepan-1-ylsulfonyl)-N-(2-fluoro-5-nitrophenyl)benzamide has a molecular weight of 421.45 g/mol, XLogP of 3.55, 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-(2-fluoro-5-nitrophenyl)benzamide is sourced from PubChem (CID 2370710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).