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

C19H21NO5S2 — CID 15120680

IUPAC3-[[2-(acetylsulfanylmethyl)-3-(4-methylphenyl)propanoyl]amino]benzenesulfonic acid
SMILESCC(=O)SCC(Cc1ccc(C)cc1)C(=O)Nc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C19H21NO5S2/c1-13-6-8-15(9-7-13)10-16(12-26-14(2)21)19(22)20-17-4-3-5-18(11-17)27(23,24)25/h3-9,11,16H,10,12H2,1-2H3,(H,20,22)(H,23,24,25)
InChIKeyKYUWXSZAPRNFKE-UHFFFAOYSA-N
MW407.51 g/mol
LogP3.32
Rot. Bonds7

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

3-[[2-(acetylsulfanylmethyl)-3-(4-methylphenyl)propanoyl]amino]benzenesulfonic acid (PubChem CID 15120680) has the molecular formula C19H21NO5S2 and a molecular weight of 407.51 g/mol. Its IUPAC name is 3-[[2-(acetylsulfanylmethyl)-3-(4-methylphenyl)propanoyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name3-[[2-(acetylsulfanylmethyl)-3-(4-methylphenyl)propanoyl]amino]benzenesulfonic acid
PubChem CID15120680
Molecular FormulaC19H21NO5S2
Molecular Weight407.51 g/mol
Exact Mass407.09
IUPAC Name3-[[2-(acetylsulfanylmethyl)-3-(4-methylphenyl)propanoyl]amino]benzenesulfonic acid
SMILESCC(=O)SCC(Cc1ccc(C)cc1)C(=O)Nc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C19H21NO5S2/c1-13-6-8-15(9-7-13)10-16(12-26-14(2)21)19(22)20-17-4-3-5-18(11-17)27(23,24)25/h3-9,11,16H,10,12H2,1-2H3,(H,20,22)(H,23,24,25)
InChIKeyKYUWXSZAPRNFKE-UHFFFAOYSA-N
XLogP3.32
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-[[2-(acetylsulfanylmethyl)-3-(4-methoxyphenyl)propanoyl]amino]benzenesulfonic acid
CID 15120686
4-[3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]phenyl]butanoic acid
CID 18984386
4-[[2-[(4-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonic acid
CID 15120735
(2S)-2-(acetylsulfanylmethyl)-3-(4-methylphenyl)propanoic acid
CID 129362856
3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-2,5-dimethylbenzoic acid
CID 15670291
sodium 4-[[2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]benzenesulfonate
CID 23701599
2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]ethanesulfonic acid
CID 15120658
2,2-dimethylpropanoyloxymethyl 3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]benzoate
CID 15670240
4-anilino-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid
CID 2853882
(3S)-4-anilino-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid
CID 761482
3-[[(E)-2-(4-methylphenyl)ethenyl]carbamoylamino]benzenesulfonic acid
CID 108907176
(2R)-2-amino-3-[(3-sulfophenyl)carbamoylsulfanyl]propanoic acid
CID 86679031

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(acetylsulfanylmethyl)-3-(4-methylphenyl)propanoyl]amino]benzenesulfonic acid?
The IUPAC name of 3-[[2-(acetylsulfanylmethyl)-3-(4-methylphenyl)propanoyl]amino]benzenesulfonic acid (CID 15120680) is 3-[[2-(acetylsulfanylmethyl)-3-(4-methylphenyl)propanoyl]amino]benzenesulfonic acid.
What is the SMILES notation for 3-[[2-(acetylsulfanylmethyl)-3-(4-methylphenyl)propanoyl]amino]benzenesulfonic acid?
The canonical SMILES for 3-[[2-(acetylsulfanylmethyl)-3-(4-methylphenyl)propanoyl]amino]benzenesulfonic acid is CC(=O)SCC(Cc1ccc(C)cc1)C(=O)Nc1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 3-[[2-(acetylsulfanylmethyl)-3-(4-methylphenyl)propanoyl]amino]benzenesulfonic acid?
The InChIKey is KYUWXSZAPRNFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S2/c1-13-6-8-15(9-7-13)10-16(12-26-14(2)21)19(22)20-17-4-3-5-18(11-17)27(23,24)25/h3-9,11,16H,10,12H2,1-2H3,(H,20,22)(H,23,24,25).
What are the key properties of 3-[[2-(acetylsulfanylmethyl)-3-(4-methylphenyl)propanoyl]amino]benzenesulfonic acid?
3-[[2-(acetylsulfanylmethyl)-3-(4-methylphenyl)propanoyl]amino]benzenesulfonic acid has a molecular weight of 407.51 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(acetylsulfanylmethyl)-3-(4-methylphenyl)propanoyl]amino]benzenesulfonic acid is sourced from PubChem (CID 15120680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).