4-methyl-N-[(E)-4-[(4-methylphenyl)sulfonylamino]but-2-enyl]benzenesulfonamide

C18H22N2O4S2 — CID 10620659

IUPAC4-methyl-N-[(E)-4-[(4-methylphenyl)sulfonylamino]but-2-enyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC/C=C/CNS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H22N2O4S2/c1-15-5-9-17(10-6-15)25(21,22)19-13-3-4-14-20-26(23,24)18-11-7-16(2)8-12-18/h3-12,19-20H,13-14H2,1-2H3/b4-3+
InChIKeyOCOSRTPSCMHLFX-ONEGZZNKSA-N
MW394.52 g/mol
LogP2.12
Rot. Bonds8

About 4-methyl-N-[(E)-4-[(4-methylphenyl)sulfonylamino]but-2-enyl]benzenesulfonamide

4-methyl-N-[(E)-4-[(4-methylphenyl)sulfonylamino]but-2-enyl]benzenesulfonamide (PubChem CID 10620659) has the molecular formula C18H22N2O4S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 4-methyl-N-[(E)-4-[(4-methylphenyl)sulfonylamino]but-2-enyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(E)-4-[(4-methylphenyl)sulfonylamino]but-2-enyl]benzenesulfonamide
PubChem CID10620659
Molecular FormulaC18H22N2O4S2
Molecular Weight394.52 g/mol
Exact Mass394.10
IUPAC Name4-methyl-N-[(E)-4-[(4-methylphenyl)sulfonylamino]but-2-enyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC/C=C/CNS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H22N2O4S2/c1-15-5-9-17(10-6-15)25(21,22)19-13-3-4-14-20-26(23,24)18-11-7-16(2)8-12-18/h3-12,19-20H,13-14H2,1-2H3/b4-3+
InChIKeyOCOSRTPSCMHLFX-ONEGZZNKSA-N
XLogP2.12
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-hex-2-enyl]-4-methylbenzenesulfonamide
CID 13215821
N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-4-methylbenzenesulfonamide
CID 24755429
N-[(Z)-8-hydroxyoct-2-en-6-ynyl]-4-methylbenzenesulfonamide
CID 122390713
4-methyl-N-[(2Z,4E)-5-phenylpenta-2,4-dienyl]benzenesulfonamide
CID 10519274
N-(bromomethyl)-4-methylbenzenesulfonamide
CID 20609777
N-[(E)-3-(3-fluorophenyl)prop-2-enyl]-4-methylbenzenesulfonamide
CID 44546125
N-[(E)-3-(4,5-dimethylcyclohexa-1,4-dien-1-yl)prop-2-enyl]-4-methylbenzenesulfonamide
CID 11573278
N-[(E)-4-iodo-3-methylbut-2-enyl]-4-methylbenzenesulfonamide
CID 125499199
4-methyl-N-[10-[(4-methylphenyl)sulfonylamino]decyl]benzenesulfonamide
CID 12715316
N-(hydroxymethyl)-4-methylbenzenesulfonamide;methane
CID 161281270
benzyl (2E,4Z)-6-[(4-methylphenyl)sulfonylamino]hexa-2,4-dienoate
CID 71659657
trimethyl-[[(4-methylphenyl)sulfonylamino]methyl]azanium bromide
CID 123816444

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(E)-4-[(4-methylphenyl)sulfonylamino]but-2-enyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(E)-4-[(4-methylphenyl)sulfonylamino]but-2-enyl]benzenesulfonamide (CID 10620659) is 4-methyl-N-[(E)-4-[(4-methylphenyl)sulfonylamino]but-2-enyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(E)-4-[(4-methylphenyl)sulfonylamino]but-2-enyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(E)-4-[(4-methylphenyl)sulfonylamino]but-2-enyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NC/C=C/CNS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 4-methyl-N-[(E)-4-[(4-methylphenyl)sulfonylamino]but-2-enyl]benzenesulfonamide?
The InChIKey is OCOSRTPSCMHLFX-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H22N2O4S2/c1-15-5-9-17(10-6-15)25(21,22)19-13-3-4-14-20-26(23,24)18-11-7-16(2)8-12-18/h3-12,19-20H,13-14H2,1-2H3/b4-3+.
What are the key properties of 4-methyl-N-[(E)-4-[(4-methylphenyl)sulfonylamino]but-2-enyl]benzenesulfonamide?
4-methyl-N-[(E)-4-[(4-methylphenyl)sulfonylamino]but-2-enyl]benzenesulfonamide has a molecular weight of 394.52 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(E)-4-[(4-methylphenyl)sulfonylamino]but-2-enyl]benzenesulfonamide is sourced from PubChem (CID 10620659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).