4-[4-[(1S)-1-(4-fluoro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenyl]benzenesulfonamide

C28H26FN3O4S — CID 123518972

IUPAC4-[4-[(1S)-1-(4-fluoro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenyl]benzenesulfonamide
SMILESCc1cc(F)ccc1[C@@H](CC(N=O)c1ccc(=O)n(C)c1)c1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C28H26FN3O4S/c1-18-15-23(29)10-13-25(18)26(16-27(31-34)22-9-14-28(33)32(2)17-22)21-5-3-19(4-6-21)20-7-11-24(12-8-20)37(30,35)36/h3-15,17,26-27H,16H2,1-2H3,(H2,30,35,36)/t26-,27?/m0/s1
InChIKeyNCLIKMPHTQIMQQ-QBHOUYDASA-N
MW519.60 g/mol
LogP5.18
Rot. Bonds8

About 4-[4-[(1S)-1-(4-fluoro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenyl]benzenesulfonamide

4-[4-[(1S)-1-(4-fluoro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenyl]benzenesulfonamide (PubChem CID 123518972) has the molecular formula C28H26FN3O4S and a molecular weight of 519.60 g/mol. Its IUPAC name is 4-[4-[(1S)-1-(4-fluoro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[(1S)-1-(4-fluoro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenyl]benzenesulfonamide
PubChem CID123518972
Molecular FormulaC28H26FN3O4S
Molecular Weight519.60 g/mol
Exact Mass519.16
IUPAC Name4-[4-[(1S)-1-(4-fluoro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenyl]benzenesulfonamide
SMILESCc1cc(F)ccc1[C@@H](CC(N=O)c1ccc(=O)n(C)c1)c1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C28H26FN3O4S/c1-18-15-23(29)10-13-25(18)26(16-27(31-34)22-9-14-28(33)32(2)17-22)21-5-3-19(4-6-21)20-7-11-24(12-8-20)37(30,35)36/h3-15,17,26-27H,16H2,1-2H3,(H2,30,35,36)/t26-,27?/m0/s1
InChIKeyNCLIKMPHTQIMQQ-QBHOUYDASA-N
XLogP5.18
TPSA111.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.60
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1S)-1-(4-fluoro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-[4-[(1S)-1-(4-fluoro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenyl]benzenesulfonamide (CID 123518972) is 4-[4-[(1S)-1-(4-fluoro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-[4-[(1S)-1-(4-fluoro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-[4-[(1S)-1-(4-fluoro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenyl]benzenesulfonamide is Cc1cc(F)ccc1[C@@H](CC(N=O)c1ccc(=O)n(C)c1)c1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[4-[(1S)-1-(4-fluoro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenyl]benzenesulfonamide?
The InChIKey is NCLIKMPHTQIMQQ-QBHOUYDASA-N. The full InChI is InChI=1S/C28H26FN3O4S/c1-18-15-23(29)10-13-25(18)26(16-27(31-34)22-9-14-28(33)32(2)17-22)21-5-3-19(4-6-21)20-7-11-24(12-8-20)37(30,35)36/h3-15,17,26-27H,16H2,1-2H3,(H2,30,35,36)/t26-,27?/m0/s1.
What are the key properties of 4-[4-[(1S)-1-(4-fluoro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenyl]benzenesulfonamide?
4-[4-[(1S)-1-(4-fluoro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenyl]benzenesulfonamide has a molecular weight of 519.60 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1S)-1-(4-fluoro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 123518972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).