3-nitro-N-(3-piperidin-1-ylsulfonylphenyl)benzamide

C18H19N3O5S — CID 7759828

IUPAC3-nitro-N-(3-piperidin-1-ylsulfonylphenyl)benzamide
SMILESO=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O5S/c22-18(14-6-4-8-16(12-14)21(23)24)19-15-7-5-9-17(13-15)27(25,26)20-10-2-1-3-11-20/h4-9,12-13H,1-3,10-11H2,(H,19,22)
InChIKeyMDSISDVFZTWBDP-UHFFFAOYSA-N
MW389.43 g/mol
LogP3.02
Rot. Bonds5

About 3-nitro-N-(3-piperidin-1-ylsulfonylphenyl)benzamide

3-nitro-N-(3-piperidin-1-ylsulfonylphenyl)benzamide (PubChem CID 7759828) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is 3-nitro-N-(3-piperidin-1-ylsulfonylphenyl)benzamide.

Molecular Properties

Compound Name3-nitro-N-(3-piperidin-1-ylsulfonylphenyl)benzamide
PubChem CID7759828
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Name3-nitro-N-(3-piperidin-1-ylsulfonylphenyl)benzamide
SMILESO=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O5S/c22-18(14-6-4-8-16(12-14)21(23)24)19-15-7-5-9-17(13-15)27(25,26)20-10-2-1-3-11-20/h4-9,12-13H,1-3,10-11H2,(H,19,22)
InChIKeyMDSISDVFZTWBDP-UHFFFAOYSA-N
XLogP3.02
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.02
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-[3-(azepan-1-ylsulfonyl)phenyl]-3,5-dinitrobenzamide
CID 13098766
3-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 1011529
2-chloro-N-(3-nitrophenyl)-5-piperidin-1-ylsulfonylbenzamide
CID 1381657
ethyl 3-[[3-(azepan-1-ylsulfonyl)phenyl]carbamoyl]-5-nitrobenzoate
CID 25444278
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-nitrobenzamide
CID 17432348
3-(azepan-1-ylsulfonyl)-N-(3-methylsulfonylphenyl)benzamide
CID 26722877
N-(2-methoxy-4-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide
CID 1300430
3-[(3-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid
CID 3242230
3-(azepan-1-ylsulfonyl)-N-(2-fluoro-5-nitrophenyl)benzamide
CID 2370710
1-(4-nitrophenyl)-3-(3-pyrrolidin-1-ylsulfonylphenyl)urea
CID 8002734
N-(3-acetylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2711494
1-[(3-nitrobenzoyl)amino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
CID 131737969

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-(3-piperidin-1-ylsulfonylphenyl)benzamide?
The IUPAC name of 3-nitro-N-(3-piperidin-1-ylsulfonylphenyl)benzamide (CID 7759828) is 3-nitro-N-(3-piperidin-1-ylsulfonylphenyl)benzamide.
What is the SMILES notation for 3-nitro-N-(3-piperidin-1-ylsulfonylphenyl)benzamide?
The canonical SMILES for 3-nitro-N-(3-piperidin-1-ylsulfonylphenyl)benzamide is O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-(3-piperidin-1-ylsulfonylphenyl)benzamide?
The InChIKey is MDSISDVFZTWBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S/c22-18(14-6-4-8-16(12-14)21(23)24)19-15-7-5-9-17(13-15)27(25,26)20-10-2-1-3-11-20/h4-9,12-13H,1-3,10-11H2,(H,19,22).
What are the key properties of 3-nitro-N-(3-piperidin-1-ylsulfonylphenyl)benzamide?
3-nitro-N-(3-piperidin-1-ylsulfonylphenyl)benzamide has a molecular weight of 389.43 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(3-piperidin-1-ylsulfonylphenyl)benzamide is sourced from PubChem (CID 7759828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).