6-(4-nitro-2-sulfamoylanilino)hexanoic acid

C12H17N3O6S — CID 44586646

IUPAC6-(4-nitro-2-sulfamoylanilino)hexanoic acid
SMILESNS(=O)(=O)c1cc([N+](=O)[O-])ccc1NCCCCCC(=O)O
InChIInChI=1S/C12H17N3O6S/c13-22(20,21)11-8-9(15(18)19)5-6-10(11)14-7-3-1-2-4-12(16)17/h5-6,8,14H,1-4,7H2,(H,16,17)(H2,13,20,21)
InChIKeyBKHRQHAMFKPTDV-UHFFFAOYSA-N
MW331.35 g/mol
LogP1.30
Rot. Bonds9

About 6-(4-nitro-2-sulfamoylanilino)hexanoic acid

6-(4-nitro-2-sulfamoylanilino)hexanoic acid (PubChem CID 44586646) has the molecular formula C12H17N3O6S and a molecular weight of 331.35 g/mol. Its IUPAC name is 6-(4-nitro-2-sulfamoylanilino)hexanoic acid.

Molecular Properties

Compound Name6-(4-nitro-2-sulfamoylanilino)hexanoic acid
PubChem CID44586646
Molecular FormulaC12H17N3O6S
Molecular Weight331.35 g/mol
Exact Mass331.08
IUPAC Name6-(4-nitro-2-sulfamoylanilino)hexanoic acid
SMILESNS(=O)(=O)c1cc([N+](=O)[O-])ccc1NCCCCCC(=O)O
InChIInChI=1S/C12H17N3O6S/c13-22(20,21)11-8-9(15(18)19)5-6-10(11)14-7-3-1-2-4-12(16)17/h5-6,8,14H,1-4,7H2,(H,16,17)(H2,13,20,21)
InChIKeyBKHRQHAMFKPTDV-UHFFFAOYSA-N
XLogP1.30
TPSA152.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 51.30
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'}

Analyze 6-(4-nitro-2-sulfamoylanilino)hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(2-cyano-4-nitroanilino)heptanoic acid
CID 24695067
6-(4-nitroanilino)hexanoic acid
CID 15992782
5-(2-bromo-4-nitroanilino)pentanamide
CID 114162448
5-[(2-methyl-5-nitrophenyl)sulfonylamino]pentanoic acid
CID 62034501
5-(4-nitroanilino)pentanoic acid
CID 28972234
4-(2-fluoro-5-nitroanilino)butanoic acid
CID 18073180
4-nitro-2-(pentylamino)benzenesulfonamide
CID 133462528
4-[2-(methylcarbamoyl)-4-nitroanilino]butanoic acid
CID 122058634
3-(2-bromo-5-nitroanilino)propanoic acid
CID 82316599
6-[(2-methoxy-4-nitrophenyl)sulfonylamino]hexanoic acid
CID 13192117
7-(5-bromo-4-fluoro-2-nitroanilino)heptanoic acid
CID 116736576
5-nitro-2-(2-thiophen-2-ylethylamino)benzenesulfonamide
CID 71944701

Frequently Asked Questions

What is the IUPAC name of 6-(4-nitro-2-sulfamoylanilino)hexanoic acid?
The IUPAC name of 6-(4-nitro-2-sulfamoylanilino)hexanoic acid (CID 44586646) is 6-(4-nitro-2-sulfamoylanilino)hexanoic acid.
What is the SMILES notation for 6-(4-nitro-2-sulfamoylanilino)hexanoic acid?
The canonical SMILES for 6-(4-nitro-2-sulfamoylanilino)hexanoic acid is NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NCCCCCC(=O)O.
What is the InChIKey of 6-(4-nitro-2-sulfamoylanilino)hexanoic acid?
The InChIKey is BKHRQHAMFKPTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O6S/c13-22(20,21)11-8-9(15(18)19)5-6-10(11)14-7-3-1-2-4-12(16)17/h5-6,8,14H,1-4,7H2,(H,16,17)(H2,13,20,21).
What are the key properties of 6-(4-nitro-2-sulfamoylanilino)hexanoic acid?
6-(4-nitro-2-sulfamoylanilino)hexanoic acid has a molecular weight of 331.35 g/mol, XLogP of 1.30, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-nitro-2-sulfamoylanilino)hexanoic acid is sourced from PubChem (CID 44586646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).