4-[3-(tert-butylsulfamoyl)phenyl]-2-nitrobenzoic acid

C17H18N2O6S — CID 53229016

IUPAC4-[3-(tert-butylsulfamoyl)phenyl]-2-nitrobenzoic acid
SMILESCC(C)(C)NS(=O)(=O)c1cccc(-c2ccc(C(=O)O)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H18N2O6S/c1-17(2,3)18-26(24,25)13-6-4-5-11(9-13)12-7-8-14(16(20)21)15(10-12)19(22)23/h4-10,18H,1-3H3,(H,20,21)
InChIKeySKTSVTXGYAAPKV-UHFFFAOYSA-N
MW378.41 g/mol
LogP3.04
Rot. Bonds5

About 4-[3-(tert-butylsulfamoyl)phenyl]-2-nitrobenzoic acid

4-[3-(tert-butylsulfamoyl)phenyl]-2-nitrobenzoic acid (PubChem CID 53229016) has the molecular formula C17H18N2O6S and a molecular weight of 378.41 g/mol. Its IUPAC name is 4-[3-(tert-butylsulfamoyl)phenyl]-2-nitrobenzoic acid.

Molecular Properties

Compound Name4-[3-(tert-butylsulfamoyl)phenyl]-2-nitrobenzoic acid
PubChem CID53229016
Molecular FormulaC17H18N2O6S
Molecular Weight378.41 g/mol
Exact Mass378.09
IUPAC Name4-[3-(tert-butylsulfamoyl)phenyl]-2-nitrobenzoic acid
SMILESCC(C)(C)NS(=O)(=O)c1cccc(-c2ccc(C(=O)O)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H18N2O6S/c1-17(2,3)18-26(24,25)13-6-4-5-11(9-13)12-7-8-14(16(20)21)15(10-12)19(22)23/h4-10,18H,1-3H3,(H,20,21)
InChIKeySKTSVTXGYAAPKV-UHFFFAOYSA-N
XLogP3.04
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.04
H-Bond Donors ≤ 52
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

4-(3-methylsulfonylphenyl)-2-nitrobenzoic acid
CID 53228102
5-[3-(tert-butylsulfamoyl)phenyl]-2-chlorobenzoic acid
CID 53229010
4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid
CID 18966829
2-nitro-4-(3-nitrophenyl)benzoic acid
CID 53226350
2-[3-(tert-butylsulfamoyl)phenyl]-4-chlorobenzoic acid
CID 53229013
4-(3-aminophenyl)-2-nitrobenzoic acid
CID 53224928
2-[3-(tert-butylsulfamoyl)phenyl]pyridine-3-carboxylic acid
CID 53224701
4-(3-ethylphenyl)-2-nitrobenzoic acid
CID 166594103
4-(3-ethoxyphenyl)-2-nitrobenzoic acid
CID 53226326
4-[3-(tert-butylsulfamoyl)phenyl]-3-methylbenzoic acid
CID 53228990
hydrogen peroxide;4-methylsulfonyl-2-nitrobenzoic acid
CID 175407877
N-tert-butyl-3-fluoro-4-nitrobenzenesulfonamide
CID 82844200

Frequently Asked Questions

What is the IUPAC name of 4-[3-(tert-butylsulfamoyl)phenyl]-2-nitrobenzoic acid?
The IUPAC name of 4-[3-(tert-butylsulfamoyl)phenyl]-2-nitrobenzoic acid (CID 53229016) is 4-[3-(tert-butylsulfamoyl)phenyl]-2-nitrobenzoic acid.
What is the SMILES notation for 4-[3-(tert-butylsulfamoyl)phenyl]-2-nitrobenzoic acid?
The canonical SMILES for 4-[3-(tert-butylsulfamoyl)phenyl]-2-nitrobenzoic acid is CC(C)(C)NS(=O)(=O)c1cccc(-c2ccc(C(=O)O)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 4-[3-(tert-butylsulfamoyl)phenyl]-2-nitrobenzoic acid?
The InChIKey is SKTSVTXGYAAPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6S/c1-17(2,3)18-26(24,25)13-6-4-5-11(9-13)12-7-8-14(16(20)21)15(10-12)19(22)23/h4-10,18H,1-3H3,(H,20,21).
What are the key properties of 4-[3-(tert-butylsulfamoyl)phenyl]-2-nitrobenzoic acid?
4-[3-(tert-butylsulfamoyl)phenyl]-2-nitrobenzoic acid has a molecular weight of 378.41 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(tert-butylsulfamoyl)phenyl]-2-nitrobenzoic acid is sourced from PubChem (CID 53229016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).