N-[5-chloro-2-[(E)-3-[(5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide

C24H29ClFN3O4S — CID 68533415

IUPACN-[5-chloro-2-[(E)-3-[(5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide
SMILESCOc1cc(/C=C/C(=O)N2C[C@H](C)N(Cc3ccc(F)cc3)CC2C)c(NS(C)(=O)=O)cc1Cl
InChIInChI=1S/C24H29ClFN3O4S/c1-16-14-29(17(2)13-28(16)15-18-5-8-20(26)9-6-18)24(30)10-7-19-11-23(33-3)21(25)12-22(19)27-34(4,31)32/h5-12,16-17,27H,13-15H2,1-4H3/b10-7+/t16-,17?/m0/s1
InChIKeyPENYPUDAOPAQLW-YFWPLJGRSA-N
MW510.03 g/mol
LogP3.99
Rot. Bonds7

About N-[5-chloro-2-[(E)-3-[(5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide

N-[5-chloro-2-[(E)-3-[(5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide (PubChem CID 68533415) has the molecular formula C24H29ClFN3O4S and a molecular weight of 510.03 g/mol. Its IUPAC name is N-[5-chloro-2-[(E)-3-[(5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-chloro-2-[(E)-3-[(5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide
PubChem CID68533415
Molecular FormulaC24H29ClFN3O4S
Molecular Weight510.03 g/mol
Exact Mass509.16
IUPAC NameN-[5-chloro-2-[(E)-3-[(5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide
SMILESCOc1cc(/C=C/C(=O)N2C[C@H](C)N(Cc3ccc(F)cc3)CC2C)c(NS(C)(=O)=O)cc1Cl
InChIInChI=1S/C24H29ClFN3O4S/c1-16-14-29(17(2)13-28(16)15-18-5-8-20(26)9-6-18)24(30)10-7-19-11-23(33-3)21(25)12-22(19)27-34(4,31)32/h5-12,16-17,27H,13-15H2,1-4H3/b10-7+/t16-,17?/m0/s1
InChIKeyPENYPUDAOPAQLW-YFWPLJGRSA-N
XLogP3.99
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.03
LogP ≤ 53.99
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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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[(E)-3-[(5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide?
The IUPAC name of 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) is N-[5-chloro-2-[(E)-3-[(5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide.
What is the SMILES notation for N-[5-chloro-2-[(E)-3-[(5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide?
The canonical SMILES for N-[5-chloro-2-[(E)-3-[(5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide is COc1cc(/C=C/C(=O)N2C[C@H](C)N(Cc3ccc(F)cc3)CC2C)c(NS(C)(=O)=O)cc1Cl.
What is the InChIKey of N-[5-chloro-2-[(E)-3-[(5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide?
The InChIKey is PENYPUDAOPAQLW-YFWPLJGRSA-N. The full InChI is InChI=1S/C24H29ClFN3O4S/c1-16-14-29(17(2)13-28(16)15-18-5-8-20(26)9-6-18)24(30)10-7-19-11-23(33-3)21(25)12-22(19)27-34(4,31)32/h5-12,16-17,27H,13-15H2,1-4H3/b10-7+/t16-,17?/m0/s1.
What are the key properties of N-[5-chloro-2-[(E)-3-[(5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide?
N-[5-chloro-2-[(E)-3-[(5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide has a molecular weight of 510.03 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[(E)-3-[(5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide is sourced from PubChem (CID 68533415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).