3-amino-4-[[2-(cyclopropylamino)-2-oxoethyl]sulfamoyl]benzoic acid

C12H15N3O5S — CID 81466367

IUPAC3-amino-4-[[2-(cyclopropylamino)-2-oxoethyl]sulfamoyl]benzoic acid
SMILESNc1cc(C(=O)O)ccc1S(=O)(=O)NCC(=O)NC1CC1
InChIInChI=1S/C12H15N3O5S/c13-9-5-7(12(17)18)1-4-10(9)21(19,20)14-6-11(16)15-8-2-3-8/h1,4-5,8,14H,2-3,6,13H2,(H,15,16)(H,17,18)
InChIKeyCLBSLEKPSJWBGG-UHFFFAOYSA-N
MW313.33 g/mol
LogP-0.48
Rot. Bonds6

About 3-amino-4-[[2-(cyclopropylamino)-2-oxoethyl]sulfamoyl]benzoic acid

3-amino-4-[[2-(cyclopropylamino)-2-oxoethyl]sulfamoyl]benzoic acid (PubChem CID 81466367) has the molecular formula C12H15N3O5S and a molecular weight of 313.33 g/mol. Its IUPAC name is 3-amino-4-[[2-(cyclopropylamino)-2-oxoethyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[[2-(cyclopropylamino)-2-oxoethyl]sulfamoyl]benzoic acid
PubChem CID81466367
Molecular FormulaC12H15N3O5S
Molecular Weight313.33 g/mol
Exact Mass313.07
IUPAC Name3-amino-4-[[2-(cyclopropylamino)-2-oxoethyl]sulfamoyl]benzoic acid
SMILESNc1cc(C(=O)O)ccc1S(=O)(=O)NCC(=O)NC1CC1
InChIInChI=1S/C12H15N3O5S/c13-9-5-7(12(17)18)1-4-10(9)21(19,20)14-6-11(16)15-8-2-3-8/h1,4-5,8,14H,2-3,6,13H2,(H,15,16)(H,17,18)
InChIKeyCLBSLEKPSJWBGG-UHFFFAOYSA-N
XLogP-0.48
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 5-0.48
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

3-amino-4-(cyclopropylsulfamoyl)benzoic acid
CID 81471410
3-chloro-4-[[2-(cyclohexylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 136531118
3-amino-4-(cyclobutylsulfamoyl)benzoic acid
CID 81471279
3-amino-4-(2,2-difluoroethylsulfamoyl)benzoic acid
CID 113303512
3-amino-4-[(1-hydroxycyclopentyl)methylsulfamoyl]benzoic acid
CID 81457711
2-[(4-carbamothioylphenyl)sulfonylamino]-N-cyclopropylacetamide
CID 43568529
3-amino-4-[(2-methoxy-2-methylpropyl)sulfamoyl]benzoic acid
CID 104758551
2-[(2-aminopyrimidin-5-yl)sulfonylamino]-N-cyclopropylacetamide
CID 62147002
2-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]-N-cyclopropylacetamide
CID 62147179
2-[(5-amino-1H-indol-3-yl)sulfonylamino]-N-cyclopropylacetamide
CID 64850895
4-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3-methylbenzoic acid
CID 63212554
3-amino-4-(2-methoxypropylsulfamoyl)benzoic acid
CID 102694397

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[2-(cyclopropylamino)-2-oxoethyl]sulfamoyl]benzoic acid?
The IUPAC name of 3-amino-4-[[2-(cyclopropylamino)-2-oxoethyl]sulfamoyl]benzoic acid (CID 81466367) is 3-amino-4-[[2-(cyclopropylamino)-2-oxoethyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 3-amino-4-[[2-(cyclopropylamino)-2-oxoethyl]sulfamoyl]benzoic acid?
The canonical SMILES for 3-amino-4-[[2-(cyclopropylamino)-2-oxoethyl]sulfamoyl]benzoic acid is Nc1cc(C(=O)O)ccc1S(=O)(=O)NCC(=O)NC1CC1.
What is the InChIKey of 3-amino-4-[[2-(cyclopropylamino)-2-oxoethyl]sulfamoyl]benzoic acid?
The InChIKey is CLBSLEKPSJWBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5S/c13-9-5-7(12(17)18)1-4-10(9)21(19,20)14-6-11(16)15-8-2-3-8/h1,4-5,8,14H,2-3,6,13H2,(H,15,16)(H,17,18).
What are the key properties of 3-amino-4-[[2-(cyclopropylamino)-2-oxoethyl]sulfamoyl]benzoic acid?
3-amino-4-[[2-(cyclopropylamino)-2-oxoethyl]sulfamoyl]benzoic acid has a molecular weight of 313.33 g/mol, XLogP of -0.48, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[2-(cyclopropylamino)-2-oxoethyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 81466367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).