3-amino-4-[(1-hydroxycyclopentyl)methylsulfamoyl]benzoic acid

C13H18N2O5S — CID 81457711

IUPAC3-amino-4-[(1-hydroxycyclopentyl)methylsulfamoyl]benzoic acid
SMILESNc1cc(C(=O)O)ccc1S(=O)(=O)NCC1(O)CCCC1
InChIInChI=1S/C13H18N2O5S/c14-10-7-9(12(16)17)3-4-11(10)21(19,20)15-8-13(18)5-1-2-6-13/h3-4,7,15,18H,1-2,5-6,8,14H2,(H,16,17)
InChIKeyMSBKFNDAPUVMAG-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.55
Rot. Bonds5

About 3-amino-4-[(1-hydroxycyclopentyl)methylsulfamoyl]benzoic acid

3-amino-4-[(1-hydroxycyclopentyl)methylsulfamoyl]benzoic acid (PubChem CID 81457711) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 3-amino-4-[(1-hydroxycyclopentyl)methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[(1-hydroxycyclopentyl)methylsulfamoyl]benzoic acid
PubChem CID81457711
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name3-amino-4-[(1-hydroxycyclopentyl)methylsulfamoyl]benzoic acid
SMILESNc1cc(C(=O)O)ccc1S(=O)(=O)NCC1(O)CCCC1
InChIInChI=1S/C13H18N2O5S/c14-10-7-9(12(16)17)3-4-11(10)21(19,20)15-8-13(18)5-1-2-6-13/h3-4,7,15,18H,1-2,5-6,8,14H2,(H,16,17)
InChIKeyMSBKFNDAPUVMAG-UHFFFAOYSA-N
XLogP0.55
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-[(1-hydroxycyclopentyl)methylsulfamoyl]benzoic acid
CID 65105759
4-[(1-hydroxycyclobutyl)methylsulfamoyl]-3-methoxybenzoic acid
CID 102695513
4-amino-2-[(1-hydroxycyclopentyl)methylsulfamoyl]benzoic acid
CID 102931325
3-amino-4-(2,2-difluoroethylsulfamoyl)benzoic acid
CID 113303512
4-amino-N-[(1-hydroxycyclohexyl)methyl]-2-methylbenzenesulfonamide
CID 65102885
3-amino-4-[(2-methoxy-2-methylpropyl)sulfamoyl]benzoic acid
CID 104758551
3-amino-4-[[2-(cyclopropylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 81466367
3-amino-4-(cyclobutylsulfamoyl)benzoic acid
CID 81471279
5-amino-4-bromo-2-fluoro-N-[(1-hydroxycyclopentyl)methyl]benzenesulfonamide
CID 116530422
3-amino-4-[(2-methyloxolan-2-yl)methylsulfamoyl]benzamide
CID 81457835
3-amino-4-(cyclopropylsulfamoyl)benzoic acid
CID 81471410
3-amino-4-(4-methoxybutylsulfamoyl)benzoic acid
CID 81470981

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(1-hydroxycyclopentyl)methylsulfamoyl]benzoic acid?
The IUPAC name of 3-amino-4-[(1-hydroxycyclopentyl)methylsulfamoyl]benzoic acid (CID 81457711) is 3-amino-4-[(1-hydroxycyclopentyl)methylsulfamoyl]benzoic acid.
What is the SMILES notation for 3-amino-4-[(1-hydroxycyclopentyl)methylsulfamoyl]benzoic acid?
The canonical SMILES for 3-amino-4-[(1-hydroxycyclopentyl)methylsulfamoyl]benzoic acid is Nc1cc(C(=O)O)ccc1S(=O)(=O)NCC1(O)CCCC1.
What is the InChIKey of 3-amino-4-[(1-hydroxycyclopentyl)methylsulfamoyl]benzoic acid?
The InChIKey is MSBKFNDAPUVMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c14-10-7-9(12(16)17)3-4-11(10)21(19,20)15-8-13(18)5-1-2-6-13/h3-4,7,15,18H,1-2,5-6,8,14H2,(H,16,17).
What are the key properties of 3-amino-4-[(1-hydroxycyclopentyl)methylsulfamoyl]benzoic acid?
3-amino-4-[(1-hydroxycyclopentyl)methylsulfamoyl]benzoic acid has a molecular weight of 314.36 g/mol, XLogP of 0.55, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(1-hydroxycyclopentyl)methylsulfamoyl]benzoic acid is sourced from PubChem (CID 81457711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).