2-[(4-aminophenyl)-methylsulfamoyl]-3-sulfanylpropanoic acid

C10H14N2O4S2 — CID 88689407

IUPAC2-[(4-aminophenyl)-methylsulfamoyl]-3-sulfanylpropanoic acid
SMILESCN(c1ccc(N)cc1)S(=O)(=O)C(CS)C(=O)O
InChIInChI=1S/C10H14N2O4S2/c1-12(8-4-2-7(11)3-5-8)18(15,16)9(6-17)10(13)14/h2-5,9,17H,6,11H2,1H3,(H,13,14)
InChIKeyXMUYUQYJQMKSCH-UHFFFAOYSA-N
MW290.37 g/mol
LogP0.42
Rot. Bonds5

About 2-[(4-aminophenyl)-methylsulfamoyl]-3-sulfanylpropanoic acid

2-[(4-aminophenyl)-methylsulfamoyl]-3-sulfanylpropanoic acid (PubChem CID 88689407) has the molecular formula C10H14N2O4S2 and a molecular weight of 290.37 g/mol. Its IUPAC name is 2-[(4-aminophenyl)-methylsulfamoyl]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[(4-aminophenyl)-methylsulfamoyl]-3-sulfanylpropanoic acid
PubChem CID88689407
Molecular FormulaC10H14N2O4S2
Molecular Weight290.37 g/mol
Exact Mass290.04
IUPAC Name2-[(4-aminophenyl)-methylsulfamoyl]-3-sulfanylpropanoic acid
SMILESCN(c1ccc(N)cc1)S(=O)(=O)C(CS)C(=O)O
InChIInChI=1S/C10H14N2O4S2/c1-12(8-4-2-7(11)3-5-8)18(15,16)9(6-17)10(13)14/h2-5,9,17H,6,11H2,1H3,(H,13,14)
InChIKeyXMUYUQYJQMKSCH-UHFFFAOYSA-N
XLogP0.42
TPSA100.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-aminophenyl)sulfonyl-3-sulfanylpropanoic acid
CID 57213344
4-N-(diethylsulfamoyl)-4-N-methylbenzene-1,4-diamine
CID 28894518
N-(4-aminophenyl)-N-methylpropane-1-sulfonamide
CID 28894568
propan-2-yl N-[(4-aminophenyl)-methylsulfamoyl]carbamate
CID 114461530
1-amino-4-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]benzene
CID 114804289
N-(4-aminophenyl)-2-ethoxy-N-methylethanesulfonamide
CID 63245632
N-(4-aminophenyl)-N-methylcyclopropanesulfonamide
CID 64552177
N-(4-aminophenyl)-N-ethylpropane-2-sulfonamide
CID 63233825
4-aminobenzoic acid;4-N,4-N-dimethylbenzene-1,4-diamine
CID 144734736
N-(4-aminophenyl)-N-methylsulfonylacetamide
CID 71399736
(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoic acid
CID 95795032
2-[(4-tert-butylphenyl)-methylsulfamoyl]-N,N-dimethylpropanamide
CID 136537255

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminophenyl)-methylsulfamoyl]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[(4-aminophenyl)-methylsulfamoyl]-3-sulfanylpropanoic acid (CID 88689407) is 2-[(4-aminophenyl)-methylsulfamoyl]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[(4-aminophenyl)-methylsulfamoyl]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[(4-aminophenyl)-methylsulfamoyl]-3-sulfanylpropanoic acid is CN(c1ccc(N)cc1)S(=O)(=O)C(CS)C(=O)O.
What is the InChIKey of 2-[(4-aminophenyl)-methylsulfamoyl]-3-sulfanylpropanoic acid?
The InChIKey is XMUYUQYJQMKSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4S2/c1-12(8-4-2-7(11)3-5-8)18(15,16)9(6-17)10(13)14/h2-5,9,17H,6,11H2,1H3,(H,13,14).
What are the key properties of 2-[(4-aminophenyl)-methylsulfamoyl]-3-sulfanylpropanoic acid?
2-[(4-aminophenyl)-methylsulfamoyl]-3-sulfanylpropanoic acid has a molecular weight of 290.37 g/mol, XLogP of 0.42, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminophenyl)-methylsulfamoyl]-3-sulfanylpropanoic acid is sourced from PubChem (CID 88689407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).