4-[[2-(acetylsulfanylmethyl)-3-(4-methoxyphenyl)propanoyl]amino]benzenesulfonic acid

C19H21NO6S2 — CID 15120686

IUPAC4-[[2-(acetylsulfanylmethyl)-3-(4-methoxyphenyl)propanoyl]amino]benzenesulfonic acid
SMILESCOc1ccc(CC(CSC(C)=O)C(=O)Nc2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C19H21NO6S2/c1-13(21)27-12-15(11-14-3-7-17(26-2)8-4-14)19(22)20-16-5-9-18(10-6-16)28(23,24)25/h3-10,15H,11-12H2,1-2H3,(H,20,22)(H,23,24,25)
InChIKeyJKDQXWGFTQHBMI-UHFFFAOYSA-N
MW423.51 g/mol
LogP3.02
Rot. Bonds8

About 4-[[2-(acetylsulfanylmethyl)-3-(4-methoxyphenyl)propanoyl]amino]benzenesulfonic acid

4-[[2-(acetylsulfanylmethyl)-3-(4-methoxyphenyl)propanoyl]amino]benzenesulfonic acid (PubChem CID 15120686) has the molecular formula C19H21NO6S2 and a molecular weight of 423.51 g/mol. Its IUPAC name is 4-[[2-(acetylsulfanylmethyl)-3-(4-methoxyphenyl)propanoyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[2-(acetylsulfanylmethyl)-3-(4-methoxyphenyl)propanoyl]amino]benzenesulfonic acid
PubChem CID15120686
Molecular FormulaC19H21NO6S2
Molecular Weight423.51 g/mol
Exact Mass423.08
IUPAC Name4-[[2-(acetylsulfanylmethyl)-3-(4-methoxyphenyl)propanoyl]amino]benzenesulfonic acid
SMILESCOc1ccc(CC(CSC(C)=O)C(=O)Nc2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C19H21NO6S2/c1-13(21)27-12-15(11-14-3-7-17(26-2)8-4-14)19(22)20-16-5-9-18(10-6-16)28(23,24)25/h3-10,15H,11-12H2,1-2H3,(H,20,22)(H,23,24,25)
InChIKeyJKDQXWGFTQHBMI-UHFFFAOYSA-N
XLogP3.02
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(acetylsulfanylmethyl)-3-(4-methylphenyl)propanoyl]amino]benzenesulfonic acid
CID 15120680
4-[[2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonate
CID 91928788
sodium 4-[[2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]benzenesulfonate
CID 23701599
4-(4-methoxyanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoate
CID 4248992
4-[[2-[(4-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonic acid
CID 15120735
(3R)-3-benzyl-4-(4-methoxyanilino)-4-oxobutanoate
CID 6936206
4-[2-(4-methoxyphenyl)ethylcarbamoylamino]benzenesulfonic acid
CID 108901850
benzyl 4-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]benzoate
CID 15670218
2-benzyl-N-(4-methoxyphenyl)-3-sulfanylpropanamide
CID 19904478
methyl (2R)-2-[[(2R)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoate
CID 10254365
N-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-2-methylpropanamide
CID 26965582
(2R)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoate
CID 6963436

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(acetylsulfanylmethyl)-3-(4-methoxyphenyl)propanoyl]amino]benzenesulfonic acid?
The IUPAC name of 4-[[2-(acetylsulfanylmethyl)-3-(4-methoxyphenyl)propanoyl]amino]benzenesulfonic acid (CID 15120686) is 4-[[2-(acetylsulfanylmethyl)-3-(4-methoxyphenyl)propanoyl]amino]benzenesulfonic acid.
What is the SMILES notation for 4-[[2-(acetylsulfanylmethyl)-3-(4-methoxyphenyl)propanoyl]amino]benzenesulfonic acid?
The canonical SMILES for 4-[[2-(acetylsulfanylmethyl)-3-(4-methoxyphenyl)propanoyl]amino]benzenesulfonic acid is COc1ccc(CC(CSC(C)=O)C(=O)Nc2ccc(S(=O)(=O)O)cc2)cc1.
What is the InChIKey of 4-[[2-(acetylsulfanylmethyl)-3-(4-methoxyphenyl)propanoyl]amino]benzenesulfonic acid?
The InChIKey is JKDQXWGFTQHBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6S2/c1-13(21)27-12-15(11-14-3-7-17(26-2)8-4-14)19(22)20-16-5-9-18(10-6-16)28(23,24)25/h3-10,15H,11-12H2,1-2H3,(H,20,22)(H,23,24,25).
What are the key properties of 4-[[2-(acetylsulfanylmethyl)-3-(4-methoxyphenyl)propanoyl]amino]benzenesulfonic acid?
4-[[2-(acetylsulfanylmethyl)-3-(4-methoxyphenyl)propanoyl]amino]benzenesulfonic acid has a molecular weight of 423.51 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(acetylsulfanylmethyl)-3-(4-methoxyphenyl)propanoyl]amino]benzenesulfonic acid is sourced from PubChem (CID 15120686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).