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

C29H36ClFN4O7S — CID 142887234

IUPACN-[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
SMILESCCOc1cc(/C=C/C(=O)N2CCN(Cc3ccc(F)cc3)C[C@H]2C)c(NS(C)(=O)=O)cc1Cl.O=C1CCC(C(=O)O)N1
InChIInChI=1S/C24H29ClFN3O4S.C5H7NO3/c1-4-33-23-13-19(22(14-21(23)25)27-34(3,31)32)7-10-24(30)29-12-11-28(15-17(29)2)16-18-5-8-20(26)9-6-18;7-4-2-1-3(6-4)5(8)9/h5-10,13-14,17,27H,4,11-12,15-16H2,1-3H3;3H,1-2H2,(H,6,7)(H,8,9)/b10-7+;/t17-;/m1./s1
InChIKeyMRWXXVIGIGXTCD-PWPAZAGNSA-N
MW639.15 g/mol
LogP3.35
Rot. Bonds9

About 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

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 (PubChem CID 142887234) has the molecular formula C29H36ClFN4O7S and a molecular weight of 639.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID142887234
Molecular FormulaC29H36ClFN4O7S
Molecular Weight639.15 g/mol
Exact Mass638.20
IUPAC NameN-[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
SMILESCCOc1cc(/C=C/C(=O)N2CCN(Cc3ccc(F)cc3)C[C@H]2C)c(NS(C)(=O)=O)cc1Cl.O=C1CCC(C(=O)O)N1
InChIInChI=1S/C24H29ClFN3O4S.C5H7NO3/c1-4-33-23-13-19(22(14-21(23)25)27-34(3,31)32)7-10-24(30)29-12-11-28(15-17(29)2)16-18-5-8-20(26)9-6-18;7-4-2-1-3(6-4)5(8)9/h5-10,13-14,17,27H,4,11-12,15-16H2,1-3H3;3H,1-2H2,(H,6,7)(H,8,9)/b10-7+;/t17-;/m1./s1
InChIKeyMRWXXVIGIGXTCD-PWPAZAGNSA-N
XLogP3.35
TPSA145.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.15
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

N-[5-chloro-4-fluoro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide
CID 68535488
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
N-[7-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]quinolin-6-yl]methanesulfonamide
CID 68537936
N-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]morpholine-4-carboxamide
CID 58683753
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-[3-[3-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide
CID 69366961
N-[5-chloro-2-[3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide
CID 69367046
methyl 2-[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetate
CID 10456154
N-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide;hydrochloride
CID 91826455
methyl 5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzoate
CID 10410466
3-(2-bromo-4-chlorophenyl)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 90847097

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1cc(/C=C/C(=O)N2CCN(Cc3ccc(F)cc3)C[C@H]2C)c(NS(C)(=O)=O)cc1Cl.O=C1CCC(C(=O)O)N1.
What is the InChIKey of 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?
The InChIKey is MRWXXVIGIGXTCD-PWPAZAGNSA-N. The full InChI is InChI=1S/C24H29ClFN3O4S.C5H7NO3/c1-4-33-23-13-19(22(14-21(23)25)27-34(3,31)32)7-10-24(30)29-12-11-28(15-17(29)2)16-18-5-8-20(26)9-6-18;7-4-2-1-3(6-4)5(8)9/h5-10,13-14,17,27H,4,11-12,15-16H2,1-3H3;3H,1-2H2,(H,6,7)(H,8,9)/b10-7+;/t17-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 639.15 g/mol, XLogP of 3.35, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142887234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).