3-amino-4-(cyclopropylmethylsulfonylamino)benzoic acid

C11H14N2O4S — CID 64987527

IUPAC3-amino-4-(cyclopropylmethylsulfonylamino)benzoic acid
SMILESNc1cc(C(=O)O)ccc1NS(=O)(=O)CC1CC1
InChIInChI=1S/C11H14N2O4S/c12-9-5-8(11(14)15)3-4-10(9)13-18(16,17)6-7-1-2-7/h3-5,7,13H,1-2,6,12H2,(H,14,15)
InChIKeyXFOHORQOXUUJTJ-UHFFFAOYSA-N
MW270.31 g/mol
LogP1.12
Rot. Bonds5

About 3-amino-4-(cyclopropylmethylsulfonylamino)benzoic acid

3-amino-4-(cyclopropylmethylsulfonylamino)benzoic acid (PubChem CID 64987527) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is 3-amino-4-(cyclopropylmethylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(cyclopropylmethylsulfonylamino)benzoic acid
PubChem CID64987527
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Name3-amino-4-(cyclopropylmethylsulfonylamino)benzoic acid
SMILESNc1cc(C(=O)O)ccc1NS(=O)(=O)CC1CC1
InChIInChI=1S/C11H14N2O4S/c12-9-5-8(11(14)15)3-4-10(9)13-18(16,17)6-7-1-2-7/h3-5,7,13H,1-2,6,12H2,(H,14,15)
InChIKeyXFOHORQOXUUJTJ-UHFFFAOYSA-N
XLogP1.12
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(cyclopropylmethylsulfonylamino)-3-methylbenzoic acid
CID 64987418
3-amino-4-(cyclohexylsulfonylamino)benzoic acid
CID 63117178
2-(cyclopropylmethylsulfonylamino)-5-hydroxybenzoic acid
CID 64987916
3-amino-4-(2-cyclohexylethylamino)benzoic acid
CID 54887730
3-amino-4-(tert-butylsulfamoylamino)benzoic acid
CID 114804764
3-amino-4-(2-methylpropylsulfamoylamino)benzoic acid
CID 114814174
4-(cyclopropylmethylsulfonylamino)-3-methoxybenzenecarbothioamide
CID 104849504
4-amino-3-[(4-ethylcyclohexyl)methylamino]benzoic acid
CID 82784863
N-(3-amino-2,4-dimethylphenyl)-1-cyclopropylmethanesulfonamide
CID 64988981
3-amino-4-(cyclooctylamino)benzoic acid
CID 54887805
4-chloro-3-(oxolan-2-ylmethylsulfonylamino)benzoic acid
CID 63246612
4-[2-(cyclopropylmethylsulfonylamino)ethyl]benzoic acid
CID 64987591

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(cyclopropylmethylsulfonylamino)benzoic acid?
The IUPAC name of 3-amino-4-(cyclopropylmethylsulfonylamino)benzoic acid (CID 64987527) is 3-amino-4-(cyclopropylmethylsulfonylamino)benzoic acid.
What is the SMILES notation for 3-amino-4-(cyclopropylmethylsulfonylamino)benzoic acid?
The canonical SMILES for 3-amino-4-(cyclopropylmethylsulfonylamino)benzoic acid is Nc1cc(C(=O)O)ccc1NS(=O)(=O)CC1CC1.
What is the InChIKey of 3-amino-4-(cyclopropylmethylsulfonylamino)benzoic acid?
The InChIKey is XFOHORQOXUUJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c12-9-5-8(11(14)15)3-4-10(9)13-18(16,17)6-7-1-2-7/h3-5,7,13H,1-2,6,12H2,(H,14,15).
What are the key properties of 3-amino-4-(cyclopropylmethylsulfonylamino)benzoic acid?
3-amino-4-(cyclopropylmethylsulfonylamino)benzoic acid has a molecular weight of 270.31 g/mol, XLogP of 1.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(cyclopropylmethylsulfonylamino)benzoic acid is sourced from PubChem (CID 64987527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).