N-[(1S)-2-(4-butanoylpiperazin-1-yl)-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]-3-chlorobenzamide

C23H25ClFN3O5S — CID 51858020

IUPACN-[(1S)-2-(4-butanoylpiperazin-1-yl)-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]-3-chlorobenzamide
SMILESCCCC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2cccc(Cl)c2)S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H25ClFN3O5S/c1-2-4-20(29)27-11-13-28(14-12-27)23(31)22(26-21(30)16-5-3-6-17(24)15-16)34(32,33)19-9-7-18(25)8-10-19/h3,5-10,15,22H,2,4,11-14H2,1H3,(H,26,30)/t22-/m0/s1
InChIKeyFGSHEZZQSKFLGO-QFIPXVFZSA-N
MW509.99 g/mol
LogP2.48
Rot. Bonds7

About N-[(1S)-2-(4-butanoylpiperazin-1-yl)-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]-3-chlorobenzamide

N-[(1S)-2-(4-butanoylpiperazin-1-yl)-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]-3-chlorobenzamide (PubChem CID 51858020) has the molecular formula C23H25ClFN3O5S and a molecular weight of 509.99 g/mol. Its IUPAC name is N-[(1S)-2-(4-butanoylpiperazin-1-yl)-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]-3-chlorobenzamide.

Molecular Properties

Compound NameN-[(1S)-2-(4-butanoylpiperazin-1-yl)-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]-3-chlorobenzamide
PubChem CID51858020
Molecular FormulaC23H25ClFN3O5S
Molecular Weight509.99 g/mol
Exact Mass509.12
IUPAC NameN-[(1S)-2-(4-butanoylpiperazin-1-yl)-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]-3-chlorobenzamide
SMILESCCCC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2cccc(Cl)c2)S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H25ClFN3O5S/c1-2-4-20(29)27-11-13-28(14-12-27)23(31)22(26-21(30)16-5-3-6-17(24)15-16)34(32,33)19-9-7-18(25)8-10-19/h3,5-10,15,22H,2,4,11-14H2,1H3,(H,26,30)/t22-/m0/s1
InChIKeyFGSHEZZQSKFLGO-QFIPXVFZSA-N
XLogP2.48
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.99
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-2-(4-butanoylpiperazin-1-yl)-1-(4-methylphenyl)sulfonyl-2-oxoethyl]-4-chlorobenzamide
CID 51858184
N-[(1R)-1-(4-chlorophenyl)sulfonyl-2-oxo-2-(4-propanoylpiperazin-1-yl)ethyl]-3-methylbenzamide
CID 51858091
N-[(1R)-2-(4-acetylpiperazin-1-yl)-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]-3-methylbenzamide
CID 51858094
N-[(1S)-1-(benzenesulfonyl)-2-(4-butanoylpiperazin-1-yl)-2-oxoethyl]-2-methylbenzamide
CID 41201701
N-[(1R)-1-(4-chlorophenyl)sulfonyl-2-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide
CID 98173504
N-[(1R)-2-(4-acetylpiperazin-1-yl)-1-(4-methylphenyl)sulfonyl-2-oxoethyl]-4-chlorobenzamide
CID 41201724
3-chloro-N-[(2R)-2-(4-fluorophenyl)sulfonyl-2-(furan-2-yl)ethyl]benzamide
CID 7268254
3-chloro-N-[(2S)-2-(4-fluorophenyl)sulfonyl-2-(furan-2-yl)ethyl]benzamide
CID 7268253
N-[(1S)-1-(benzenesulfonyl)-2-oxo-2-(4-propanoylpiperazin-1-yl)ethyl]-4-methoxybenzamide
CID 51858042
N-[(1S)-1-(4-fluorophenyl)sulfonyl-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide
CID 42558382
1-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 33138783
N-[(1R)-2-[4-(4-ethoxybenzoyl)piperazin-1-yl]-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]furan-2-carboxamide
CID 98173561

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(4-butanoylpiperazin-1-yl)-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]-3-chlorobenzamide?
The IUPAC name of N-[(1S)-2-(4-butanoylpiperazin-1-yl)-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]-3-chlorobenzamide (CID 51858020) is N-[(1S)-2-(4-butanoylpiperazin-1-yl)-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]-3-chlorobenzamide.
What is the SMILES notation for N-[(1S)-2-(4-butanoylpiperazin-1-yl)-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]-3-chlorobenzamide?
The canonical SMILES for N-[(1S)-2-(4-butanoylpiperazin-1-yl)-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]-3-chlorobenzamide is CCCC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2cccc(Cl)c2)S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of N-[(1S)-2-(4-butanoylpiperazin-1-yl)-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]-3-chlorobenzamide?
The InChIKey is FGSHEZZQSKFLGO-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H25ClFN3O5S/c1-2-4-20(29)27-11-13-28(14-12-27)23(31)22(26-21(30)16-5-3-6-17(24)15-16)34(32,33)19-9-7-18(25)8-10-19/h3,5-10,15,22H,2,4,11-14H2,1H3,(H,26,30)/t22-/m0/s1.
What are the key properties of N-[(1S)-2-(4-butanoylpiperazin-1-yl)-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]-3-chlorobenzamide?
N-[(1S)-2-(4-butanoylpiperazin-1-yl)-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]-3-chlorobenzamide has a molecular weight of 509.99 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(4-butanoylpiperazin-1-yl)-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]-3-chlorobenzamide is sourced from PubChem (CID 51858020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).