3-aminobenzenesulfonic acid;(2S)-2-amino-3-[(3-chloro-4-methyl-5-sulfophenyl)carbamothioylamino]propanoic acid

C17H21ClN4O8S3 — CID 160942293

IUPAC3-aminobenzenesulfonic acid;(2S)-2-amino-3-[(3-chloro-4-methyl-5-sulfophenyl)carbamothioylamino]propanoic acid
SMILESCc1c(Cl)cc(NC(=S)NC[C@H](N)C(=O)O)cc1S(=O)(=O)O.Nc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C11H14ClN3O5S2.C6H7NO3S/c1-5-7(12)2-6(3-9(5)22(18,19)20)15-11(21)14-4-8(13)10(16)17;7-5-2-1-3-6(4-5)11(8,9)10/h2-3,8H,4,13H2,1H3,(H,16,17)(H2,14,15,21)(H,18,19,20);1-4H,7H2,(H,8,9,10)/t8-;/m0./s1
InChIKeySUQUXUCRHZNEQZ-QRPNPIFTSA-N
MW541.03 g/mol
LogP1.11
Rot. Bonds6

About 3-aminobenzenesulfonic acid;(2S)-2-amino-3-[(3-chloro-4-methyl-5-sulfophenyl)carbamothioylamino]propanoic acid

3-aminobenzenesulfonic acid;(2S)-2-amino-3-[(3-chloro-4-methyl-5-sulfophenyl)carbamothioylamino]propanoic acid (PubChem CID 160942293) has the molecular formula C17H21ClN4O8S3 and a molecular weight of 541.03 g/mol. Its IUPAC name is 3-aminobenzenesulfonic acid;(2S)-2-amino-3-[(3-chloro-4-methyl-5-sulfophenyl)carbamothioylamino]propanoic acid.

Molecular Properties

Compound Name3-aminobenzenesulfonic acid;(2S)-2-amino-3-[(3-chloro-4-methyl-5-sulfophenyl)carbamothioylamino]propanoic acid
PubChem CID160942293
Molecular FormulaC17H21ClN4O8S3
Molecular Weight541.03 g/mol
Exact Mass540.02
IUPAC Name3-aminobenzenesulfonic acid;(2S)-2-amino-3-[(3-chloro-4-methyl-5-sulfophenyl)carbamothioylamino]propanoic acid
SMILESCc1c(Cl)cc(NC(=S)NC[C@H](N)C(=O)O)cc1S(=O)(=O)O.Nc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C11H14ClN3O5S2.C6H7NO3S/c1-5-7(12)2-6(3-9(5)22(18,19)20)15-11(21)14-4-8(13)10(16)17;7-5-2-1-3-6(4-5)11(8,9)10/h2-3,8H,4,13H2,1H3,(H,16,17)(H2,14,15,21)(H,18,19,20);1-4H,7H2,(H,8,9,10)/t8-;/m0./s1
InChIKeySUQUXUCRHZNEQZ-QRPNPIFTSA-N
XLogP1.11
TPSA222.14 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.03
LogP ≤ 51.11
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-aminobenzenesulfonic acid;(2S)-2-amino-3-[(4-methyl-3-sulfophenyl)carbamoylamino]propanoic acid
CID 160621703
2-amino-5-(3-chloro-4-methyl-5-sulfoanilino)-5-oxopentanoic acid
CID 54587968
2-amino-3-[(3-chloro-4-methyl-5-sulfophenyl)carbamoyloxy]propanoic acid
CID 54587970
(2S)-2-amino-6-(3-chloro-4-methyl-5-sulfophenyl)-5-oxohexanoic acid
CID 147947790
3-aminobenzenesulfonic acid;azane
CID 173113808
bis(3-aminobenzenesulfonic acid);sulfane
CID 175800902
(2R)-2-amino-3-[(3-sulfophenyl)carbamoylsulfanyl]propanoic acid
CID 86679031
2-amino-3-(3-chloroanilino)propanoic acid
CID 103234190
3-aminobenzenesulfonic acid;methanol;3-methylnaphthalene-2-sulfonic acid
CID 142851571
2-amino-3-(2-chloro-6-methylanilino)propanoic acid
CID 103256039
(2R)-2-amino-3-(3-aminophenyl)propanoic acid;dihydrochloride
CID 168719794
(2S)-2-amino-3-(3-aminophenyl)propanoic acid;dihydrochloride
CID 118989386

Frequently Asked Questions

What is the IUPAC name of 3-aminobenzenesulfonic acid;(2S)-2-amino-3-[(3-chloro-4-methyl-5-sulfophenyl)carbamothioylamino]propanoic acid?
The IUPAC name of 3-aminobenzenesulfonic acid;(2S)-2-amino-3-[(3-chloro-4-methyl-5-sulfophenyl)carbamothioylamino]propanoic acid (CID 160942293) is 3-aminobenzenesulfonic acid;(2S)-2-amino-3-[(3-chloro-4-methyl-5-sulfophenyl)carbamothioylamino]propanoic acid.
What is the SMILES notation for 3-aminobenzenesulfonic acid;(2S)-2-amino-3-[(3-chloro-4-methyl-5-sulfophenyl)carbamothioylamino]propanoic acid?
The canonical SMILES for 3-aminobenzenesulfonic acid;(2S)-2-amino-3-[(3-chloro-4-methyl-5-sulfophenyl)carbamothioylamino]propanoic acid is Cc1c(Cl)cc(NC(=S)NC[C@H](N)C(=O)O)cc1S(=O)(=O)O.Nc1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 3-aminobenzenesulfonic acid;(2S)-2-amino-3-[(3-chloro-4-methyl-5-sulfophenyl)carbamothioylamino]propanoic acid?
The InChIKey is SUQUXUCRHZNEQZ-QRPNPIFTSA-N. The full InChI is InChI=1S/C11H14ClN3O5S2.C6H7NO3S/c1-5-7(12)2-6(3-9(5)22(18,19)20)15-11(21)14-4-8(13)10(16)17;7-5-2-1-3-6(4-5)11(8,9)10/h2-3,8H,4,13H2,1H3,(H,16,17)(H2,14,15,21)(H,18,19,20);1-4H,7H2,(H,8,9,10)/t8-;/m0./s1.
What are the key properties of 3-aminobenzenesulfonic acid;(2S)-2-amino-3-[(3-chloro-4-methyl-5-sulfophenyl)carbamothioylamino]propanoic acid?
3-aminobenzenesulfonic acid;(2S)-2-amino-3-[(3-chloro-4-methyl-5-sulfophenyl)carbamothioylamino]propanoic acid has a molecular weight of 541.03 g/mol, XLogP of 1.11, 6 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminobenzenesulfonic acid;(2S)-2-amino-3-[(3-chloro-4-methyl-5-sulfophenyl)carbamothioylamino]propanoic acid is sourced from PubChem (CID 160942293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).