(2S)-2-[[2-[(4-sulfamoylphenyl)carbamoyl]phenyl]disulfanyl]propanoic acid

C16H16N2O5S3 — CID 102090823

IUPAC(2S)-2-[[2-[(4-sulfamoylphenyl)carbamoyl]phenyl]disulfanyl]propanoic acid
SMILESC[C@H](SSc1ccccc1C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C16H16N2O5S3/c1-10(16(20)21)24-25-14-5-3-2-4-13(14)15(19)18-11-6-8-12(9-7-11)26(17,22)23/h2-10H,1H3,(H,18,19)(H,20,21)(H2,17,22,23)/t10-/m0/s1
InChIKeyBZHLQRVJOXSEKT-JTQLQIEISA-N
MW412.51 g/mol
LogP2.80
Rot. Bonds7

About (2S)-2-[[2-[(4-sulfamoylphenyl)carbamoyl]phenyl]disulfanyl]propanoic acid

(2S)-2-[[2-[(4-sulfamoylphenyl)carbamoyl]phenyl]disulfanyl]propanoic acid (PubChem CID 102090823) has the molecular formula C16H16N2O5S3 and a molecular weight of 412.51 g/mol. Its IUPAC name is (2S)-2-[[2-[(4-sulfamoylphenyl)carbamoyl]phenyl]disulfanyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(4-sulfamoylphenyl)carbamoyl]phenyl]disulfanyl]propanoic acid
PubChem CID102090823
Molecular FormulaC16H16N2O5S3
Molecular Weight412.51 g/mol
Exact Mass412.02
IUPAC Name(2S)-2-[[2-[(4-sulfamoylphenyl)carbamoyl]phenyl]disulfanyl]propanoic acid
SMILESC[C@H](SSc1ccccc1C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C16H16N2O5S3/c1-10(16(20)21)24-25-14-5-3-2-4-13(14)15(19)18-11-6-8-12(9-7-11)26(17,22)23/h2-10H,1H3,(H,18,19)(H,20,21)(H2,17,22,23)/t10-/m0/s1
InChIKeyBZHLQRVJOXSEKT-JTQLQIEISA-N
XLogP2.80
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 59587869
CID 59587869
2-hydrazinyl-N-(4-sulfamoylphenyl)benzamide
CID 62234840
2,3-dimethyl-N-(4-sulfamoylphenyl)benzamide
CID 2814172
2-amino-3-methyl-N-(4-sulfamoylphenyl)benzamide
CID 28554911
2,3-difluoro-N-(4-sulfamoylphenyl)benzamide
CID 62649490
(2S)-2-benzylsulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 2647848
2-(benzenesulfonyl)-N-(4-sulfamoylphenyl)propanamide
CID 164613992
1-phenyl-3-[4-[(1R)-1-[(4-sulfamoylphenyl)carbamoylamino]ethyl]phenyl]urea
CID 52504623
N-(3-chloro-4-fluorophenyl)-2-(4-sulfamoylphenyl)sulfanylbenzamide
CID 75534018
2-(2-ethoxyethoxy)-N-(4-sulfamoylphenyl)benzamide
CID 17122684
3-bromo-2-chloro-N-(4-sulfamoylphenyl)benzamide
CID 103988954
4-amino-6-methyl-N-(4-sulfamoylphenyl)pyridine-3-carboxamide
CID 81237472

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(4-sulfamoylphenyl)carbamoyl]phenyl]disulfanyl]propanoic acid?
The IUPAC name of (2S)-2-[[2-[(4-sulfamoylphenyl)carbamoyl]phenyl]disulfanyl]propanoic acid (CID 102090823) is (2S)-2-[[2-[(4-sulfamoylphenyl)carbamoyl]phenyl]disulfanyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(4-sulfamoylphenyl)carbamoyl]phenyl]disulfanyl]propanoic acid?
The canonical SMILES for (2S)-2-[[2-[(4-sulfamoylphenyl)carbamoyl]phenyl]disulfanyl]propanoic acid is C[C@H](SSc1ccccc1C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[(4-sulfamoylphenyl)carbamoyl]phenyl]disulfanyl]propanoic acid?
The InChIKey is BZHLQRVJOXSEKT-JTQLQIEISA-N. The full InChI is InChI=1S/C16H16N2O5S3/c1-10(16(20)21)24-25-14-5-3-2-4-13(14)15(19)18-11-6-8-12(9-7-11)26(17,22)23/h2-10H,1H3,(H,18,19)(H,20,21)(H2,17,22,23)/t10-/m0/s1.
What are the key properties of (2S)-2-[[2-[(4-sulfamoylphenyl)carbamoyl]phenyl]disulfanyl]propanoic acid?
(2S)-2-[[2-[(4-sulfamoylphenyl)carbamoyl]phenyl]disulfanyl]propanoic acid has a molecular weight of 412.51 g/mol, XLogP of 2.80, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(4-sulfamoylphenyl)carbamoyl]phenyl]disulfanyl]propanoic acid is sourced from PubChem (CID 102090823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).