2-[[benzenesulfonamido(phenyl)methylidene]amino]-4-methylsulfanylbutanoic acid

C18H20N2O4S2 — CID 4165513

IUPAC2-[[benzenesulfonamido(phenyl)methylidene]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(/N=C(/NS(=O)(=O)c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C18H20N2O4S2/c1-25-13-12-16(18(21)22)19-17(14-8-4-2-5-9-14)20-26(23,24)15-10-6-3-7-11-15/h2-11,16H,12-13H2,1H3,(H,19,20)(H,21,22)
InChIKeyLPSLRZKQNIQCIG-UHFFFAOYSA-N
MW392.50 g/mol
LogP2.62
Rot. Bonds8

About 2-[[benzenesulfonamido(phenyl)methylidene]amino]-4-methylsulfanylbutanoic acid

2-[[benzenesulfonamido(phenyl)methylidene]amino]-4-methylsulfanylbutanoic acid (PubChem CID 4165513) has the molecular formula C18H20N2O4S2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 2-[[benzenesulfonamido(phenyl)methylidene]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[benzenesulfonamido(phenyl)methylidene]amino]-4-methylsulfanylbutanoic acid
PubChem CID4165513
Molecular FormulaC18H20N2O4S2
Molecular Weight392.50 g/mol
Exact Mass392.09
IUPAC Name2-[[benzenesulfonamido(phenyl)methylidene]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(/N=C(/NS(=O)(=O)c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C18H20N2O4S2/c1-25-13-12-16(18(21)22)19-17(14-8-4-2-5-9-14)20-26(23,24)15-10-6-3-7-11-15/h2-11,16H,12-13H2,1H3,(H,19,20)(H,21,22)
InChIKeyLPSLRZKQNIQCIG-UHFFFAOYSA-N
XLogP2.62
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

{[Phenyl-(toluene-4-sulfonylimino)-methyl]-amino}-acetic acid
CID 2177174
N-((4-fluorophenyl){[(4-methylphenyl)sulfonyl]imino}methyl)glycine
CID 2197533
N-[(Z)-{[(4-methylphenyl)sulfonyl]imino}(phenyl)methyl]phenylalanine
CID 2873453
2-[[[(4-Methylphenyl)sulfonylamino]-phenylmethylidene]amino]-4-methylsulfanylbutanoic acid
CID 3544033
2-[[[(4-Methylphenyl)sulfonylamino]-phenylmethylidene]amino]propanoic acid
CID 2873199
CBMicro_025929
CID 2855210
2-(4-fluoro-N'-(phenylsulfonyl)benzimidamido)acetic acid
CID 1867844
2-[[[(4-Bromophenyl)sulfonylamino]-phenylmethylidene]amino]-4-methylsulfanylbutanoic acid
CID 4996252
2-[[Benzenesulfonamido(phenyl)methylidene]amino]acetic acid
CID 2176994
N-{phenyl[(phenylsulfonyl)imino]methyl}-beta-alanine
CID 2196031
2-[[Benzenesulfonamido(phenyl)methylidene]amino]propanoic acid
CID 3403945
N-(benzenesulfonyl)-N'-(3-oxobutan-2-yl)benzenecarboximidamide
CID 4406577

Frequently Asked Questions

What is the IUPAC name of 2-[[benzenesulfonamido(phenyl)methylidene]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[benzenesulfonamido(phenyl)methylidene]amino]-4-methylsulfanylbutanoic acid (CID 4165513) is 2-[[benzenesulfonamido(phenyl)methylidene]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[benzenesulfonamido(phenyl)methylidene]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[benzenesulfonamido(phenyl)methylidene]amino]-4-methylsulfanylbutanoic acid is CSCCC(/N=C(/NS(=O)(=O)c1ccccc1)c1ccccc1)C(=O)O.
What is the InChIKey of 2-[[benzenesulfonamido(phenyl)methylidene]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is LPSLRZKQNIQCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S2/c1-25-13-12-16(18(21)22)19-17(14-8-4-2-5-9-14)20-26(23,24)15-10-6-3-7-11-15/h2-11,16H,12-13H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-[[benzenesulfonamido(phenyl)methylidene]amino]-4-methylsulfanylbutanoic acid?
2-[[benzenesulfonamido(phenyl)methylidene]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 392.50 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzenesulfonamido(phenyl)methylidene]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 4165513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).