3-[(2-nitro-4-sulfamoylanilino)methyl]benzoic acid

C14H13N3O6S — CID 108778300

IUPAC3-[(2-nitro-4-sulfamoylanilino)methyl]benzoic acid
SMILESNS(=O)(=O)c1ccc(NCc2cccc(C(=O)O)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13N3O6S/c15-24(22,23)11-4-5-12(13(7-11)17(20)21)16-8-9-2-1-3-10(6-9)14(18)19/h1-7,16H,8H2,(H,18,19)(H2,15,22,23)
InChIKeyRTSZSMUEOKAAEB-UHFFFAOYSA-N
MW351.34 g/mol
LogP1.55
Rot. Bonds6

About 3-[(2-nitro-4-sulfamoylanilino)methyl]benzoic acid

3-[(2-nitro-4-sulfamoylanilino)methyl]benzoic acid (PubChem CID 108778300) has the molecular formula C14H13N3O6S and a molecular weight of 351.34 g/mol. Its IUPAC name is 3-[(2-nitro-4-sulfamoylanilino)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(2-nitro-4-sulfamoylanilino)methyl]benzoic acid
PubChem CID108778300
Molecular FormulaC14H13N3O6S
Molecular Weight351.34 g/mol
Exact Mass351.05
IUPAC Name3-[(2-nitro-4-sulfamoylanilino)methyl]benzoic acid
SMILESNS(=O)(=O)c1ccc(NCc2cccc(C(=O)O)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13N3O6S/c15-24(22,23)11-4-5-12(13(7-11)17(20)21)16-8-9-2-1-3-10(6-9)14(18)19/h1-7,16H,8H2,(H,18,19)(H2,15,22,23)
InChIKeyRTSZSMUEOKAAEB-UHFFFAOYSA-N
XLogP1.55
TPSA152.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 51.55
H-Bond Donors ≤ 53
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-[(2-methyl-4-nitroanilino)methyl]benzoic acid
CID 60893708
3-[[(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzoic acid
CID 108783656
1-benzyl-3-(2-nitro-4-sulfamoylanilino)thiourea
CID 3404189
3-[(2-methyl-6-nitroanilino)methyl]benzoic acid
CID 115551027
4-(benzylamino)-N-tert-butyl-3-nitrobenzenesulfonamide
CID 9186791
3-[(3-methyl-4-nitroanilino)methyl]benzoic acid
CID 60893894
3-nitro-4-[(2Z)-2-(1-phenylethylidene)hydrazinyl]benzenesulfonamide
CID 6116556
4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride
CID 155669962
3-nitro-4-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]benzenesulfonamide
CID 55433861
4-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-nitrobenzenesulfonamide
CID 133411459
4-[2-[4-(hydroxymethyl)phenyl]ethylamino]-3-nitrobenzenesulfonamide
CID 133434934
N-[2-(3-chlorophenyl)ethyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 39969212

Frequently Asked Questions

What is the IUPAC name of 3-[(2-nitro-4-sulfamoylanilino)methyl]benzoic acid?
The IUPAC name of 3-[(2-nitro-4-sulfamoylanilino)methyl]benzoic acid (CID 108778300) is 3-[(2-nitro-4-sulfamoylanilino)methyl]benzoic acid.
What is the SMILES notation for 3-[(2-nitro-4-sulfamoylanilino)methyl]benzoic acid?
The canonical SMILES for 3-[(2-nitro-4-sulfamoylanilino)methyl]benzoic acid is NS(=O)(=O)c1ccc(NCc2cccc(C(=O)O)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[(2-nitro-4-sulfamoylanilino)methyl]benzoic acid?
The InChIKey is RTSZSMUEOKAAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O6S/c15-24(22,23)11-4-5-12(13(7-11)17(20)21)16-8-9-2-1-3-10(6-9)14(18)19/h1-7,16H,8H2,(H,18,19)(H2,15,22,23).
What are the key properties of 3-[(2-nitro-4-sulfamoylanilino)methyl]benzoic acid?
3-[(2-nitro-4-sulfamoylanilino)methyl]benzoic acid has a molecular weight of 351.34 g/mol, XLogP of 1.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-nitro-4-sulfamoylanilino)methyl]benzoic acid is sourced from PubChem (CID 108778300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).