1-methyl-4-(4-sulfonatosulfanylbutanoylamino)benzene

C11H14NO4S2- — CID 3564180

IUPAC1-methyl-4-(4-sulfonatosulfanylbutanoylamino)benzene
SMILESCc1ccc(NC(=O)CCCSS(=O)(=O)[O-])cc1
InChIInChI=1S/C11H15NO4S2/c1-9-4-6-10(7-5-9)12-11(13)3-2-8-17-18(14,15)16/h4-7H,2-3,8H2,1H3,(H,12,13)(H,14,15,16)/p-1
InChIKeyDKGZPVIWQMPSPR-UHFFFAOYSA-M
MW288.37 g/mol
LogP1.91
Rot. Bonds6

About 1-methyl-4-(4-sulfonatosulfanylbutanoylamino)benzene

1-methyl-4-(4-sulfonatosulfanylbutanoylamino)benzene (PubChem CID 3564180) has the molecular formula C11H14NO4S2- and a molecular weight of 288.37 g/mol. Its IUPAC name is 1-methyl-4-(4-sulfonatosulfanylbutanoylamino)benzene.

Molecular Properties

Compound Name1-methyl-4-(4-sulfonatosulfanylbutanoylamino)benzene
PubChem CID3564180
Molecular FormulaC11H14NO4S2-
Molecular Weight288.37 g/mol
Exact Mass288.04
IUPAC Name1-methyl-4-(4-sulfonatosulfanylbutanoylamino)benzene
SMILESCc1ccc(NC(=O)CCCSS(=O)(=O)[O-])cc1
InChIInChI=1S/C11H15NO4S2/c1-9-4-6-10(7-5-9)12-11(13)3-2-8-17-18(14,15)16/h4-7H,2-3,8H2,1H3,(H,12,13)(H,14,15,16)/p-1
InChIKeyDKGZPVIWQMPSPR-UHFFFAOYSA-M
XLogP1.91
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium (11-sulfonatosulfanylundecanoylamino)benzene
CID 134881744
N-(4-methylphenyl)-4-(4-methylphenyl)sulfonylbutanamide
CID 12559254
N-(4-methylphenyl)pentanamide
CID 3662375
4-(methylamino)-N-(4-methylphenyl)butanamide
CID 60842217
N'-(3,5-dimethylphenyl)-N-(4-methylphenyl)decanediamide
CID 173312766
N-(4-fluorophenyl)-4-(4-methylphenyl)sulfanylbutanamide
CID 41086197
N-(4-acetylphenyl)-4-(4-methylphenyl)sulfonylbutanamide
CID 41273496
N'-(4-tert-butylphenyl)-N-(4-methylphenyl)decanediamide
CID 173311186
5-methylsulfonylsulfanyl-N-phenylpentanamide
CID 42642256
4-(4-methoxyphenyl)sulfonyl-N-(4-methylphenyl)butanamide
CID 41273873
N'-[4-(aminomethyl)phenyl]-N-(4-methylphenyl)butanediamide
CID 143641353
4-(4-methylphenoxy)-N-[4-(methylsulfamoyl)phenyl]butanamide
CID 9219673

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(4-sulfonatosulfanylbutanoylamino)benzene?
The IUPAC name of 1-methyl-4-(4-sulfonatosulfanylbutanoylamino)benzene (CID 3564180) is 1-methyl-4-(4-sulfonatosulfanylbutanoylamino)benzene.
What is the SMILES notation for 1-methyl-4-(4-sulfonatosulfanylbutanoylamino)benzene?
The canonical SMILES for 1-methyl-4-(4-sulfonatosulfanylbutanoylamino)benzene is Cc1ccc(NC(=O)CCCSS(=O)(=O)[O-])cc1.
What is the InChIKey of 1-methyl-4-(4-sulfonatosulfanylbutanoylamino)benzene?
The InChIKey is DKGZPVIWQMPSPR-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H15NO4S2/c1-9-4-6-10(7-5-9)12-11(13)3-2-8-17-18(14,15)16/h4-7H,2-3,8H2,1H3,(H,12,13)(H,14,15,16)/p-1.
What are the key properties of 1-methyl-4-(4-sulfonatosulfanylbutanoylamino)benzene?
1-methyl-4-(4-sulfonatosulfanylbutanoylamino)benzene has a molecular weight of 288.37 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(4-sulfonatosulfanylbutanoylamino)benzene is sourced from PubChem (CID 3564180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).