N-[7-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]quinolin-6-yl]methanesulfonamide

C25H27FN4O3S — CID 68537936

IUPACN-[7-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]quinolin-6-yl]methanesulfonamide
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)C=Cc1cc2ncccc2cc1NS(C)(=O)=O
InChIInChI=1S/C25H27FN4O3S/c1-18-16-29(17-19-5-8-22(26)9-6-19)12-13-30(18)25(31)10-7-21-14-23-20(4-3-11-27-23)15-24(21)28-34(2,32)33/h3-11,14-15,18,28H,12-13,16-17H2,1-2H3/t18-/m1/s1
InChIKeyHVXRKIFTIHRJAA-GOSISDBHSA-N
MW482.58 g/mol
LogP3.49
Rot. Bonds6

About N-[7-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]quinolin-6-yl]methanesulfonamide

N-[7-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]quinolin-6-yl]methanesulfonamide (PubChem CID 68537936) has the molecular formula C25H27FN4O3S and a molecular weight of 482.58 g/mol. Its IUPAC name is N-[7-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]quinolin-6-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[7-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]quinolin-6-yl]methanesulfonamide
PubChem CID68537936
Molecular FormulaC25H27FN4O3S
Molecular Weight482.58 g/mol
Exact Mass482.18
IUPAC NameN-[7-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]quinolin-6-yl]methanesulfonamide
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)C=Cc1cc2ncccc2cc1NS(C)(=O)=O
InChIInChI=1S/C25H27FN4O3S/c1-18-16-29(17-19-5-8-22(26)9-6-19)12-13-30(18)25(31)10-7-21-14-23-20(4-3-11-27-23)15-24(21)28-34(2,32)33/h3-11,14-15,18,28H,12-13,16-17H2,1-2H3/t18-/m1/s1
InChIKeyHVXRKIFTIHRJAA-GOSISDBHSA-N
XLogP3.49
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[7-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]quinolin-6-yl]acetamide;[6-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]quinolin-7-yl]urea
CID 162160136
N-[5-chloro-4-fluoro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide
CID 68535488
acetylene;(E)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-[6-[(methyldisulfanyl)amino]quinolin-7-yl]prop-2-en-1-one
CID 142887370
N-[5-chloro-4-ethoxy-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide;5-oxopyrrolidine-2-carboxylic acid
CID 142887234
3-(2-bromo-4-chlorophenyl)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 90847097
N-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide;hydrochloride
CID 91826455
[5-chloro-2-[3-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea
CID 68535205
methyl 2-[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetate
CID 10456154
methyl 5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzoate
CID 10410466
N-[5-chloro-4-cyano-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide
CID 58683718
N-[5-chloro-2-[(E)-3-[(5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide
CID 68533415
N-[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide
CID 140546065

Frequently Asked Questions

What is the IUPAC name of N-[7-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]quinolin-6-yl]methanesulfonamide?
The IUPAC name of N-[7-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]quinolin-6-yl]methanesulfonamide (CID 68537936) is N-[7-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]quinolin-6-yl]methanesulfonamide.
What is the SMILES notation for N-[7-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]quinolin-6-yl]methanesulfonamide?
The canonical SMILES for N-[7-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]quinolin-6-yl]methanesulfonamide is C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)C=Cc1cc2ncccc2cc1NS(C)(=O)=O.
What is the InChIKey of N-[7-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]quinolin-6-yl]methanesulfonamide?
The InChIKey is HVXRKIFTIHRJAA-GOSISDBHSA-N. The full InChI is InChI=1S/C25H27FN4O3S/c1-18-16-29(17-19-5-8-22(26)9-6-19)12-13-30(18)25(31)10-7-21-14-23-20(4-3-11-27-23)15-24(21)28-34(2,32)33/h3-11,14-15,18,28H,12-13,16-17H2,1-2H3/t18-/m1/s1.
What are the key properties of N-[7-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]quinolin-6-yl]methanesulfonamide?
N-[7-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]quinolin-6-yl]methanesulfonamide has a molecular weight of 482.58 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]quinolin-6-yl]methanesulfonamide is sourced from PubChem (CID 68537936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).