N-[3-fluoro-5-[(1E,3E,5E,7Z)-6-fluoro-4-methyl-2-(2-propyl-3-pyridinyl)nona-1,3,5,7-tetraenyl]phenyl]methanesulfonamide

C25H28F2N2O2S — CID 142906586

IUPACN-[3-fluoro-5-[(1E,3E,5E,7Z)-6-fluoro-4-methyl-2-(2-propyl-3-pyridinyl)nona-1,3,5,7-tetraenyl]phenyl]methanesulfonamide
SMILESC/C=C\C(F)=C/C(C)=C/C(=C\c1cc(F)cc(NS(C)(=O)=O)c1)c1cccnc1CCC
InChIInChI=1S/C25H28F2N2O2S/c1-5-8-21(26)13-18(3)12-20(24-10-7-11-28-25(24)9-6-2)14-19-15-22(27)17-23(16-19)29-32(4,30)31/h5,7-8,10-17,29H,6,9H2,1-4H3/b8-5-,18-12+,20-14+,21-13+
InChIKeyXWAXGWRKNRABFA-TVAJAFETSA-N
MW458.57 g/mol
LogP6.46
Rot. Bonds9

About N-[3-fluoro-5-[(1E,3E,5E,7Z)-6-fluoro-4-methyl-2-(2-propyl-3-pyridinyl)nona-1,3,5,7-tetraenyl]phenyl]methanesulfonamide

N-[3-fluoro-5-[(1E,3E,5E,7Z)-6-fluoro-4-methyl-2-(2-propyl-3-pyridinyl)nona-1,3,5,7-tetraenyl]phenyl]methanesulfonamide (PubChem CID 142906586) has the molecular formula C25H28F2N2O2S and a molecular weight of 458.57 g/mol. Its IUPAC name is N-[3-fluoro-5-[(1E,3E,5E,7Z)-6-fluoro-4-methyl-2-(2-propyl-3-pyridinyl)nona-1,3,5,7-tetraenyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-fluoro-5-[(1E,3E,5E,7Z)-6-fluoro-4-methyl-2-(2-propyl-3-pyridinyl)nona-1,3,5,7-tetraenyl]phenyl]methanesulfonamide
PubChem CID142906586
Molecular FormulaC25H28F2N2O2S
Molecular Weight458.57 g/mol
Exact Mass458.18
IUPAC NameN-[3-fluoro-5-[(1E,3E,5E,7Z)-6-fluoro-4-methyl-2-(2-propyl-3-pyridinyl)nona-1,3,5,7-tetraenyl]phenyl]methanesulfonamide
SMILESC/C=C\C(F)=C/C(C)=C/C(=C\c1cc(F)cc(NS(C)(=O)=O)c1)c1cccnc1CCC
InChIInChI=1S/C25H28F2N2O2S/c1-5-8-21(26)13-18(3)12-20(24-10-7-11-28-25(24)9-6-2)14-19-15-22(27)17-23(16-19)29-32(4,30)31/h5,7-8,10-17,29H,6,9H2,1-4H3/b8-5-,18-12+,20-14+,21-13+
InChIKeyXWAXGWRKNRABFA-TVAJAFETSA-N
XLogP6.46
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.57
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[3-fluoro-5-[(1E,3E,5E,7Z)-6-fluoro-4-methyl-2-(2-propyl-3-pyridinyl)nona-1,3,5,7-tetraenyl]phenyl]methanesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

N-(3-fluoro-5-formylphenyl)methanesulfonamide
CID 119084410
N'-amino-2-ethylpyridine-3-carboximidamide
CID 141290958
N-ethyl-2-[4-(methanesulfonamido)phenoxy]pyridine-3-carboxamide
CID 53120244
N-[3-[(1E,3E)-2-(2-ethylphenyl)-3-methylpenta-1,3-dienyl]phenyl]methanesulfonamide
CID 142906562
(2-propyl-3-pyridinyl) hydrogen sulfate
CID 141269769
4-methylbenzenesulfonic acid;3-methyl-2-propylpyridine
CID 175852128
N'-[(3E,5E)-6,7-difluorohepta-1,3,5-trien-4-yl]-2-propylpyridine-3-carboximidamide
CID 134286803
N-[3-[(Z)-(13-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)methyl]phenyl]methanesulfonamide
CID 59770518
2-[(3-fluoro-5-methylanilino)methyl]pyridine-3-carboxylic acid
CID 114198744
N-[6-(3-fluoroanilino)-3-pyridinyl]methanesulfonamide
CID 113021324
2-hexyl-3-methylpyridine;methanesulfonic acid
CID 174850851
methyl 2-[(2Z,4Z)-2-[(E)-2-fluoroprop-1-enyl]hexa-2,4-dienyl]pyridine-3-carboxylate
CID 142072254

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-5-[(1E,3E,5E,7Z)-6-fluoro-4-methyl-2-(2-propyl-3-pyridinyl)nona-1,3,5,7-tetraenyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-fluoro-5-[(1E,3E,5E,7Z)-6-fluoro-4-methyl-2-(2-propyl-3-pyridinyl)nona-1,3,5,7-tetraenyl]phenyl]methanesulfonamide (CID 142906586) is N-[3-fluoro-5-[(1E,3E,5E,7Z)-6-fluoro-4-methyl-2-(2-propyl-3-pyridinyl)nona-1,3,5,7-tetraenyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-fluoro-5-[(1E,3E,5E,7Z)-6-fluoro-4-methyl-2-(2-propyl-3-pyridinyl)nona-1,3,5,7-tetraenyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-fluoro-5-[(1E,3E,5E,7Z)-6-fluoro-4-methyl-2-(2-propyl-3-pyridinyl)nona-1,3,5,7-tetraenyl]phenyl]methanesulfonamide is C/C=C\C(F)=C/C(C)=C/C(=C\c1cc(F)cc(NS(C)(=O)=O)c1)c1cccnc1CCC.
What is the InChIKey of N-[3-fluoro-5-[(1E,3E,5E,7Z)-6-fluoro-4-methyl-2-(2-propyl-3-pyridinyl)nona-1,3,5,7-tetraenyl]phenyl]methanesulfonamide?
The InChIKey is XWAXGWRKNRABFA-TVAJAFETSA-N. The full InChI is InChI=1S/C25H28F2N2O2S/c1-5-8-21(26)13-18(3)12-20(24-10-7-11-28-25(24)9-6-2)14-19-15-22(27)17-23(16-19)29-32(4,30)31/h5,7-8,10-17,29H,6,9H2,1-4H3/b8-5-,18-12+,20-14+,21-13+.
What are the key properties of N-[3-fluoro-5-[(1E,3E,5E,7Z)-6-fluoro-4-methyl-2-(2-propyl-3-pyridinyl)nona-1,3,5,7-tetraenyl]phenyl]methanesulfonamide?
N-[3-fluoro-5-[(1E,3E,5E,7Z)-6-fluoro-4-methyl-2-(2-propyl-3-pyridinyl)nona-1,3,5,7-tetraenyl]phenyl]methanesulfonamide has a molecular weight of 458.57 g/mol, XLogP of 6.46, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-5-[(1E,3E,5E,7Z)-6-fluoro-4-methyl-2-(2-propyl-3-pyridinyl)nona-1,3,5,7-tetraenyl]phenyl]methanesulfonamide is sourced from PubChem (CID 142906586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).