N-benzyl-N-[(Z)-[3-(4-fluorophenyl)-2-phenyl-1,2-oxazolidin-4-ylidene]methyl]-4-methylbenzenesulfonamide

C30H27FN2O3S — CID 102100799

IUPACN-benzyl-N-[(Z)-[3-(4-fluorophenyl)-2-phenyl-1,2-oxazolidin-4-ylidene]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(/C=C2\CON(c3ccccc3)C2c2ccc(F)cc2)Cc2ccccc2)cc1
InChIInChI=1S/C30H27FN2O3S/c1-23-12-18-29(19-13-23)37(34,35)32(20-24-8-4-2-5-9-24)21-26-22-36-33(28-10-6-3-7-11-28)30(26)25-14-16-27(31)17-15-25/h2-19,21,30H,20,22H2,1H3/b26-21+
InChIKeyGJCZJQSFAGXKEL-YYADALCUSA-N
MW514.62 g/mol
LogP6.40
Rot. Bonds7

About N-benzyl-N-[(Z)-[3-(4-fluorophenyl)-2-phenyl-1,2-oxazolidin-4-ylidene]methyl]-4-methylbenzenesulfonamide

N-benzyl-N-[(Z)-[3-(4-fluorophenyl)-2-phenyl-1,2-oxazolidin-4-ylidene]methyl]-4-methylbenzenesulfonamide (PubChem CID 102100799) has the molecular formula C30H27FN2O3S and a molecular weight of 514.62 g/mol. Its IUPAC name is N-benzyl-N-[(Z)-[3-(4-fluorophenyl)-2-phenyl-1,2-oxazolidin-4-ylidene]methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[(Z)-[3-(4-fluorophenyl)-2-phenyl-1,2-oxazolidin-4-ylidene]methyl]-4-methylbenzenesulfonamide
PubChem CID102100799
Molecular FormulaC30H27FN2O3S
Molecular Weight514.62 g/mol
Exact Mass514.17
IUPAC NameN-benzyl-N-[(Z)-[3-(4-fluorophenyl)-2-phenyl-1,2-oxazolidin-4-ylidene]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(/C=C2\CON(c3ccccc3)C2c2ccc(F)cc2)Cc2ccccc2)cc1
InChIInChI=1S/C30H27FN2O3S/c1-23-12-18-29(19-13-23)37(34,35)32(20-24-8-4-2-5-9-24)21-26-22-36-33(28-10-6-3-7-11-28)30(26)25-14-16-27(31)17-15-25/h2-19,21,30H,20,22H2,1H3/b26-21+
InChIKeyGJCZJQSFAGXKEL-YYADALCUSA-N
XLogP6.40
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.62
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-[(Z)-[1,3-bis(4-methoxyphenyl)-4-methyl-1,3-diazinan-5-ylidene]methyl]-4-methylbenzenesulfonamide
CID 177385510
N-benzyl-N-(4-fluorophenyl)-4-methylbenzenesulfonamide
CID 35766204
N-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-benzyl-4-methylbenzenesulfonamide
CID 15471008
4-fluoro-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)benzenesulfonamide
CID 23998649
N-benzyl-4-methyl-N-[(E)-2-tributylstannylethenyl]benzenesulfonamide
CID 177483616
N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-4-methyl-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 23998488
N-benzyl-N-[(1Z)-2-chlorobuta-1,3-dienyl]-4-methylbenzenesulfonamide
CID 134875223
4-fluoro-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 23859152
N-benzyl-N-[2-[benzyl-(4-methylphenyl)sulfonylamino]ethynyl]-4-methylbenzenesulfonamide
CID 162397950
N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 10700219
(2S,3S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine
CID 24764030
N-[(4-fluorophenyl)methyl]-4-(furan-2-carbonyl)-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 43995364

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(Z)-[3-(4-fluorophenyl)-2-phenyl-1,2-oxazolidin-4-ylidene]methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-benzyl-N-[(Z)-[3-(4-fluorophenyl)-2-phenyl-1,2-oxazolidin-4-ylidene]methyl]-4-methylbenzenesulfonamide (CID 102100799) is N-benzyl-N-[(Z)-[3-(4-fluorophenyl)-2-phenyl-1,2-oxazolidin-4-ylidene]methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-benzyl-N-[(Z)-[3-(4-fluorophenyl)-2-phenyl-1,2-oxazolidin-4-ylidene]methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-benzyl-N-[(Z)-[3-(4-fluorophenyl)-2-phenyl-1,2-oxazolidin-4-ylidene]methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(/C=C2\CON(c3ccccc3)C2c2ccc(F)cc2)Cc2ccccc2)cc1.
What is the InChIKey of N-benzyl-N-[(Z)-[3-(4-fluorophenyl)-2-phenyl-1,2-oxazolidin-4-ylidene]methyl]-4-methylbenzenesulfonamide?
The InChIKey is GJCZJQSFAGXKEL-YYADALCUSA-N. The full InChI is InChI=1S/C30H27FN2O3S/c1-23-12-18-29(19-13-23)37(34,35)32(20-24-8-4-2-5-9-24)21-26-22-36-33(28-10-6-3-7-11-28)30(26)25-14-16-27(31)17-15-25/h2-19,21,30H,20,22H2,1H3/b26-21+.
What are the key properties of N-benzyl-N-[(Z)-[3-(4-fluorophenyl)-2-phenyl-1,2-oxazolidin-4-ylidene]methyl]-4-methylbenzenesulfonamide?
N-benzyl-N-[(Z)-[3-(4-fluorophenyl)-2-phenyl-1,2-oxazolidin-4-ylidene]methyl]-4-methylbenzenesulfonamide has a molecular weight of 514.62 g/mol, XLogP of 6.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(Z)-[3-(4-fluorophenyl)-2-phenyl-1,2-oxazolidin-4-ylidene]methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 102100799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).