3-nitro-5-(3-sulfamoylpiperidine-1-carbonyl)benzoic acid

C13H15N3O7S — CID 155962765

IUPAC3-nitro-5-(3-sulfamoylpiperidine-1-carbonyl)benzoic acid
SMILESNS(=O)(=O)C1CCCN(C(=O)c2cc(C(=O)O)cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C13H15N3O7S/c14-24(22,23)11-2-1-3-15(7-11)12(17)8-4-9(13(18)19)6-10(5-8)16(20)21/h4-6,11H,1-3,7H2,(H,18,19)(H2,14,22,23)
InChIKeyMNKDICLQXQLMLJ-UHFFFAOYSA-N
MW357.34 g/mol
LogP0.19
Rot. Bonds4

About 3-nitro-5-(3-sulfamoylpiperidine-1-carbonyl)benzoic acid

3-nitro-5-(3-sulfamoylpiperidine-1-carbonyl)benzoic acid (PubChem CID 155962765) has the molecular formula C13H15N3O7S and a molecular weight of 357.34 g/mol. Its IUPAC name is 3-nitro-5-(3-sulfamoylpiperidine-1-carbonyl)benzoic acid.

Molecular Properties

Compound Name3-nitro-5-(3-sulfamoylpiperidine-1-carbonyl)benzoic acid
PubChem CID155962765
Molecular FormulaC13H15N3O7S
Molecular Weight357.34 g/mol
Exact Mass357.06
IUPAC Name3-nitro-5-(3-sulfamoylpiperidine-1-carbonyl)benzoic acid
SMILESNS(=O)(=O)C1CCCN(C(=O)c2cc(C(=O)O)cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C13H15N3O7S/c14-24(22,23)11-2-1-3-15(7-11)12(17)8-4-9(13(18)19)6-10(5-8)16(20)21/h4-6,11H,1-3,7H2,(H,18,19)(H2,14,22,23)
InChIKeyMNKDICLQXQLMLJ-UHFFFAOYSA-N
XLogP0.19
TPSA160.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-nitro-5-(3-propylpiperidine-1-carbonyl)benzoic acid
CID 120550849
3-[3-(methoxymethyl)piperidine-1-carbonyl]-5-nitrobenzoic acid
CID 119184809
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3,5-dinitrophenyl)methanone
CID 49223162
3-(2,6-dimethylpiperidine-1-carbonyl)-5-nitrobenzoic acid
CID 119179176
3-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]-5-nitrobenzoic acid
CID 119183245
3-[3-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-5-nitrobenzoic acid
CID 119183712
1-(4-bromo-1H-pyrrole-2-carbonyl)piperidine-3-sulfonamide
CID 61129030
1-(1,3-dihydro-2-benzofuran-5-carbonyl)piperidine-3-sulfonamide
CID 63744549
3-(3-methylpyrrolidine-1-carbonyl)-5-nitrobenzenesulfonamide
CID 65388778
(3R)-1-(furan-3-carbonyl)piperidine-3-sulfonamide
CID 129366066
(3S)-1-(furan-3-carbonyl)piperidine-3-sulfonamide
CID 129366065
[4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 554389

Frequently Asked Questions

What is the IUPAC name of 3-nitro-5-(3-sulfamoylpiperidine-1-carbonyl)benzoic acid?
The IUPAC name of 3-nitro-5-(3-sulfamoylpiperidine-1-carbonyl)benzoic acid (CID 155962765) is 3-nitro-5-(3-sulfamoylpiperidine-1-carbonyl)benzoic acid.
What is the SMILES notation for 3-nitro-5-(3-sulfamoylpiperidine-1-carbonyl)benzoic acid?
The canonical SMILES for 3-nitro-5-(3-sulfamoylpiperidine-1-carbonyl)benzoic acid is NS(=O)(=O)C1CCCN(C(=O)c2cc(C(=O)O)cc([N+](=O)[O-])c2)C1.
What is the InChIKey of 3-nitro-5-(3-sulfamoylpiperidine-1-carbonyl)benzoic acid?
The InChIKey is MNKDICLQXQLMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O7S/c14-24(22,23)11-2-1-3-15(7-11)12(17)8-4-9(13(18)19)6-10(5-8)16(20)21/h4-6,11H,1-3,7H2,(H,18,19)(H2,14,22,23).
What are the key properties of 3-nitro-5-(3-sulfamoylpiperidine-1-carbonyl)benzoic acid?
3-nitro-5-(3-sulfamoylpiperidine-1-carbonyl)benzoic acid has a molecular weight of 357.34 g/mol, XLogP of 0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-5-(3-sulfamoylpiperidine-1-carbonyl)benzoic acid is sourced from PubChem (CID 155962765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).