2-[(4-acetamidophenyl)sulfonylamino]-3-benzylsulfanylpropanoic acid

C18H20N2O5S2 — CID 3827036

IUPAC2-[(4-acetamidophenyl)sulfonylamino]-3-benzylsulfanylpropanoic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)NC(CSCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C18H20N2O5S2/c1-13(21)19-15-7-9-16(10-8-15)27(24,25)20-17(18(22)23)12-26-11-14-5-3-2-4-6-14/h2-10,17,20H,11-12H2,1H3,(H,19,21)(H,22,23)
InChIKeyRLZSYHXKILFHEH-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.31
Rot. Bonds9

About 2-[(4-acetamidophenyl)sulfonylamino]-3-benzylsulfanylpropanoic acid

2-[(4-acetamidophenyl)sulfonylamino]-3-benzylsulfanylpropanoic acid (PubChem CID 3827036) has the molecular formula C18H20N2O5S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-[(4-acetamidophenyl)sulfonylamino]-3-benzylsulfanylpropanoic acid.

Molecular Properties

Compound Name2-[(4-acetamidophenyl)sulfonylamino]-3-benzylsulfanylpropanoic acid
PubChem CID3827036
Molecular FormulaC18H20N2O5S2
Molecular Weight408.50 g/mol
Exact Mass408.08
IUPAC Name2-[(4-acetamidophenyl)sulfonylamino]-3-benzylsulfanylpropanoic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)NC(CSCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C18H20N2O5S2/c1-13(21)19-15-7-9-16(10-8-15)27(24,25)20-17(18(22)23)12-26-11-14-5-3-2-4-6-14/h2-10,17,20H,11-12H2,1H3,(H,19,21)(H,22,23)
InChIKeyRLZSYHXKILFHEH-UHFFFAOYSA-N
XLogP2.31
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 983566
(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 7448579
methyl 2-(benzenesulfonamido)-3-benzylsulfanylpropanoate
CID 3679406
methyl 3-benzylsulfanyl-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 3320573
methyl (2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoate
CID 40521531
(2R)-2-[(4-acetamidophenyl)sulfonylamino]pentanedioic acid
CID 25138182
(2R)-N-(4-acetamidophenyl)-2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanamide
CID 40931965
ethyl (2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoate
CID 7112317
(2R)-2-[[4-(ethoxycarbonylamino)phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 2185120
2-[(4-acetamidophenyl)sulfonylamino]propanoic acid
CID 3393223
(2S)-3-(carboxymethylsulfanyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 2298857
(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylsulfanylpropanoic acid
CID 7319023

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetamidophenyl)sulfonylamino]-3-benzylsulfanylpropanoic acid?
The IUPAC name of 2-[(4-acetamidophenyl)sulfonylamino]-3-benzylsulfanylpropanoic acid (CID 3827036) is 2-[(4-acetamidophenyl)sulfonylamino]-3-benzylsulfanylpropanoic acid.
What is the SMILES notation for 2-[(4-acetamidophenyl)sulfonylamino]-3-benzylsulfanylpropanoic acid?
The canonical SMILES for 2-[(4-acetamidophenyl)sulfonylamino]-3-benzylsulfanylpropanoic acid is CC(=O)Nc1ccc(S(=O)(=O)NC(CSCc2ccccc2)C(=O)O)cc1.
What is the InChIKey of 2-[(4-acetamidophenyl)sulfonylamino]-3-benzylsulfanylpropanoic acid?
The InChIKey is RLZSYHXKILFHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S2/c1-13(21)19-15-7-9-16(10-8-15)27(24,25)20-17(18(22)23)12-26-11-14-5-3-2-4-6-14/h2-10,17,20H,11-12H2,1H3,(H,19,21)(H,22,23).
What are the key properties of 2-[(4-acetamidophenyl)sulfonylamino]-3-benzylsulfanylpropanoic acid?
2-[(4-acetamidophenyl)sulfonylamino]-3-benzylsulfanylpropanoic acid has a molecular weight of 408.50 g/mol, XLogP of 2.31, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetamidophenyl)sulfonylamino]-3-benzylsulfanylpropanoic acid is sourced from PubChem (CID 3827036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).