4-nitro-3-(3-sulfamoylpropylamino)benzoic acid

C10H13N3O6S — CID 82783956

IUPAC4-nitro-3-(3-sulfamoylpropylamino)benzoic acid
SMILESNS(=O)(=O)CCCNc1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H13N3O6S/c11-20(18,19)5-1-4-12-8-6-7(10(14)15)2-3-9(8)13(16)17/h2-3,6,12H,1,4-5H2,(H,14,15)(H2,11,18,19)
InChIKeyBFUSLHMKLTVCFZ-UHFFFAOYSA-N
MW303.30 g/mol
LogP0.38
Rot. Bonds7

About 4-nitro-3-(3-sulfamoylpropylamino)benzoic acid

4-nitro-3-(3-sulfamoylpropylamino)benzoic acid (PubChem CID 82783956) has the molecular formula C10H13N3O6S and a molecular weight of 303.30 g/mol. Its IUPAC name is 4-nitro-3-(3-sulfamoylpropylamino)benzoic acid.

Molecular Properties

Compound Name4-nitro-3-(3-sulfamoylpropylamino)benzoic acid
PubChem CID82783956
Molecular FormulaC10H13N3O6S
Molecular Weight303.30 g/mol
Exact Mass303.05
IUPAC Name4-nitro-3-(3-sulfamoylpropylamino)benzoic acid
SMILESNS(=O)(=O)CCCNc1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H13N3O6S/c11-20(18,19)5-1-4-12-8-6-7(10(14)15)2-3-9(8)13(16)17/h2-3,6,12H,1,4-5H2,(H,14,15)(H2,11,18,19)
InChIKeyBFUSLHMKLTVCFZ-UHFFFAOYSA-N
XLogP0.38
TPSA152.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-nitro-3-(3-sulfamoylpropylamino)benzamide
CID 82995123
3-[3-(methylamino)propylamino]-4-nitrobenzoic acid
CID 82784229
3-nitro-4-(3-sulfamoylpropylamino)benzamide
CID 61064383
3-(2,4-dinitroanilino)propane-1-sulfonamide
CID 61063868
3-(2-cyclopentylethylamino)-4-nitrobenzoic acid
CID 82784160
2-(5-bromo-2-nitroanilino)ethanesulfonamide
CID 65341959
3-[3-[benzyl(methyl)amino]propylamino]-4-nitrobenzoic acid
CID 113342332
4-nitro-3-(2-piperidin-1-ylethylamino)benzoic acid
CID 82769553
3-(2-cyclohexylethylamino)-4-nitrobenzoic acid
CID 82770375
methyl 3-(3-aminopropylamino)-4-nitrobenzoate
CID 67235731
4-nitro-3-(2-prop-2-enylsulfanylethylamino)benzoic acid
CID 114187753
4-nitro-3-(2-prop-2-ynylsulfanylethylamino)benzoic acid
CID 114187767

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-(3-sulfamoylpropylamino)benzoic acid?
The IUPAC name of 4-nitro-3-(3-sulfamoylpropylamino)benzoic acid (CID 82783956) is 4-nitro-3-(3-sulfamoylpropylamino)benzoic acid.
What is the SMILES notation for 4-nitro-3-(3-sulfamoylpropylamino)benzoic acid?
The canonical SMILES for 4-nitro-3-(3-sulfamoylpropylamino)benzoic acid is NS(=O)(=O)CCCNc1cc(C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 4-nitro-3-(3-sulfamoylpropylamino)benzoic acid?
The InChIKey is BFUSLHMKLTVCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O6S/c11-20(18,19)5-1-4-12-8-6-7(10(14)15)2-3-9(8)13(16)17/h2-3,6,12H,1,4-5H2,(H,14,15)(H2,11,18,19).
What are the key properties of 4-nitro-3-(3-sulfamoylpropylamino)benzoic acid?
4-nitro-3-(3-sulfamoylpropylamino)benzoic acid has a molecular weight of 303.30 g/mol, XLogP of 0.38, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-(3-sulfamoylpropylamino)benzoic acid is sourced from PubChem (CID 82783956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).