4-[[2-[(4-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonic acid

C17H19NO4S2 — CID 15120735

IUPAC4-[[2-[(4-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonic acid
SMILESCc1ccc(CC(CS)C(=O)Nc2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C17H19NO4S2/c1-12-2-4-13(5-3-12)10-14(11-23)17(19)18-15-6-8-16(9-7-15)24(20,21)22/h2-9,14,23H,10-11H2,1H3,(H,18,19)(H,20,21,22)
InChIKeyIBKWXXZLKGVMNJ-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.97
Rot. Bonds6

About 4-[[2-[(4-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonic acid

4-[[2-[(4-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonic acid (PubChem CID 15120735) has the molecular formula C17H19NO4S2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 4-[[2-[(4-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[2-[(4-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonic acid
PubChem CID15120735
Molecular FormulaC17H19NO4S2
Molecular Weight365.48 g/mol
Exact Mass365.08
IUPAC Name4-[[2-[(4-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonic acid
SMILESCc1ccc(CC(CS)C(=O)Nc2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C17H19NO4S2/c1-12-2-4-13(5-3-12)10-14(11-23)17(19)18-15-6-8-16(9-7-15)24(20,21)22/h2-9,14,23H,10-11H2,1H3,(H,18,19)(H,20,21,22)
InChIKeyIBKWXXZLKGVMNJ-UHFFFAOYSA-N
XLogP2.97
TPSA83.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

sodium 4-[[2-[(4-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonate
CID 23701624
4-[[2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonate
CID 91928788
4-[(4-methylphenyl)methylcarbamoylamino]benzenesulfonic acid
CID 108899031
4-[[2-(acetylsulfanylmethyl)-3-(4-methoxyphenyl)propanoyl]amino]benzenesulfonic acid
CID 15120686
(3R)-4-(4-chloroanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate
CID 6940823
3-[[2-(acetylsulfanylmethyl)-3-(4-methylphenyl)propanoyl]amino]benzenesulfonic acid
CID 15120680
4-anilino-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid
CID 2853882
(3S)-4-anilino-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid
CID 761482
2-benzyl-N-(4-methoxyphenyl)-3-sulfanylpropanamide
CID 19904478
2-ethyl-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]butanamide
CID 1291155
4-[(2-benzyl-3-sulfanylpropanoyl)amino]benzamide
CID 19842346
4-methylbenzenesulfonic acid
CID 157221593

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonic acid?
The IUPAC name of 4-[[2-[(4-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonic acid (CID 15120735) is 4-[[2-[(4-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonic acid.
What is the SMILES notation for 4-[[2-[(4-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonic acid?
The canonical SMILES for 4-[[2-[(4-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonic acid is Cc1ccc(CC(CS)C(=O)Nc2ccc(S(=O)(=O)O)cc2)cc1.
What is the InChIKey of 4-[[2-[(4-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonic acid?
The InChIKey is IBKWXXZLKGVMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S2/c1-12-2-4-13(5-3-12)10-14(11-23)17(19)18-15-6-8-16(9-7-15)24(20,21)22/h2-9,14,23H,10-11H2,1H3,(H,18,19)(H,20,21,22).
What are the key properties of 4-[[2-[(4-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonic acid?
4-[[2-[(4-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonic acid has a molecular weight of 365.48 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonic acid is sourced from PubChem (CID 15120735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).