N-benzyl-N-[1-(4-fluorophenyl)-3-methylbuta-1,2-dienyl]-4-methylbenzenesulfonamide

C25H24FNO2S — CID 71530826

IUPACN-benzyl-N-[1-(4-fluorophenyl)-3-methylbuta-1,2-dienyl]-4-methylbenzenesulfonamide
SMILESCC(C)=C=C(c1ccc(F)cc1)N(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H24FNO2S/c1-19(2)17-25(22-11-13-23(26)14-12-22)27(18-21-7-5-4-6-8-21)30(28,29)24-15-9-20(3)10-16-24/h4-16H,18H2,1-3H3
InChIKeyABCMQBWXAFOTDV-UHFFFAOYSA-N
MW421.54 g/mol
LogP5.93
Rot. Bonds6

About N-benzyl-N-[1-(4-fluorophenyl)-3-methylbuta-1,2-dienyl]-4-methylbenzenesulfonamide

N-benzyl-N-[1-(4-fluorophenyl)-3-methylbuta-1,2-dienyl]-4-methylbenzenesulfonamide (PubChem CID 71530826) has the molecular formula C25H24FNO2S and a molecular weight of 421.54 g/mol. Its IUPAC name is N-benzyl-N-[1-(4-fluorophenyl)-3-methylbuta-1,2-dienyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[1-(4-fluorophenyl)-3-methylbuta-1,2-dienyl]-4-methylbenzenesulfonamide
PubChem CID71530826
Molecular FormulaC25H24FNO2S
Molecular Weight421.54 g/mol
Exact Mass421.15
IUPAC NameN-benzyl-N-[1-(4-fluorophenyl)-3-methylbuta-1,2-dienyl]-4-methylbenzenesulfonamide
SMILESCC(C)=C=C(c1ccc(F)cc1)N(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H24FNO2S/c1-19(2)17-25(22-11-13-23(26)14-12-22)27(18-21-7-5-4-6-8-21)30(28,29)24-15-9-20(3)10-16-24/h4-16H,18H2,1-3H3
InChIKeyABCMQBWXAFOTDV-UHFFFAOYSA-N
XLogP5.93
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-N-(4-fluorophenyl)-4-methylbenzenesulfonamide
CID 35766204
N-benzyl-N-[2-[benzyl-(4-methylphenyl)sulfonylamino]ethynyl]-4-methylbenzenesulfonamide
CID 162397950
N-[(4-fluorophenyl)methyl]-4-(furan-2-carbonyl)-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 43995364
methyl (E)-3-[benzyl-(4-methylphenyl)sulfonylamino]but-2-enoate
CID 177422417
N-benzyl-N-[(E)-1-(3-cyanophenyl)-2-(4-methylphenyl)-2-phenylethenyl]-4-methylbenzenesulfonamide
CID 154720582
N-benzyl-N-[(4-methylphenyl)methyl]-4-(2H-tetrazol-5-yl)benzenesulfonamide
CID 123162649
N-benzyl-N-(4-methylphenyl)sulfonylpyrrolidine-1-carboxamide
CID 43995446
N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 10700219
4-[[(4-carboxyphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 123408853
N-benzyl-N-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide
CID 101479028
1-[ethyl-(4-fluorobenzoyl)amino]-1-methyl-3-(4-methylphenyl)sulfonyl-3-(4-phenylbutyl)urea
CID 11060436
N-benzyl-4-methyl-N-(4-phenylphenyl)benzenesulfonamide
CID 162402411

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[1-(4-fluorophenyl)-3-methylbuta-1,2-dienyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-benzyl-N-[1-(4-fluorophenyl)-3-methylbuta-1,2-dienyl]-4-methylbenzenesulfonamide (CID 71530826) is N-benzyl-N-[1-(4-fluorophenyl)-3-methylbuta-1,2-dienyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-benzyl-N-[1-(4-fluorophenyl)-3-methylbuta-1,2-dienyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-benzyl-N-[1-(4-fluorophenyl)-3-methylbuta-1,2-dienyl]-4-methylbenzenesulfonamide is CC(C)=C=C(c1ccc(F)cc1)N(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-benzyl-N-[1-(4-fluorophenyl)-3-methylbuta-1,2-dienyl]-4-methylbenzenesulfonamide?
The InChIKey is ABCMQBWXAFOTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FNO2S/c1-19(2)17-25(22-11-13-23(26)14-12-22)27(18-21-7-5-4-6-8-21)30(28,29)24-15-9-20(3)10-16-24/h4-16H,18H2,1-3H3.
What are the key properties of N-benzyl-N-[1-(4-fluorophenyl)-3-methylbuta-1,2-dienyl]-4-methylbenzenesulfonamide?
N-benzyl-N-[1-(4-fluorophenyl)-3-methylbuta-1,2-dienyl]-4-methylbenzenesulfonamide has a molecular weight of 421.54 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[1-(4-fluorophenyl)-3-methylbuta-1,2-dienyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 71530826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).