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

C24H28ClN3O5S — CID 51858184

IUPACN-[(1S)-2-(4-butanoylpiperazin-1-yl)-1-(4-methylphenyl)sulfonyl-2-oxoethyl]-4-chlorobenzamide
SMILESCCCC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C24H28ClN3O5S/c1-3-4-21(29)27-13-15-28(16-14-27)24(31)23(26-22(30)18-7-9-19(25)10-8-18)34(32,33)20-11-5-17(2)6-12-20/h5-12,23H,3-4,13-16H2,1-2H3,(H,26,30)/t23-/m0/s1
InChIKeyRGXOEUYCTLDPGG-QHCPKHFHSA-N
MW506.02 g/mol
LogP2.65
Rot. Bonds7

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

N-[(1S)-2-(4-butanoylpiperazin-1-yl)-1-(4-methylphenyl)sulfonyl-2-oxoethyl]-4-chlorobenzamide (PubChem CID 51858184) has the molecular formula C24H28ClN3O5S and a molecular weight of 506.02 g/mol. Its IUPAC name is N-[(1S)-2-(4-butanoylpiperazin-1-yl)-1-(4-methylphenyl)sulfonyl-2-oxoethyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[(1S)-2-(4-butanoylpiperazin-1-yl)-1-(4-methylphenyl)sulfonyl-2-oxoethyl]-4-chlorobenzamide
PubChem CID51858184
Molecular FormulaC24H28ClN3O5S
Molecular Weight506.02 g/mol
Exact Mass505.14
IUPAC NameN-[(1S)-2-(4-butanoylpiperazin-1-yl)-1-(4-methylphenyl)sulfonyl-2-oxoethyl]-4-chlorobenzamide
SMILESCCCC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C24H28ClN3O5S/c1-3-4-21(29)27-13-15-28(16-14-27)24(31)23(26-22(30)18-7-9-19(25)10-8-18)34(32,33)20-11-5-17(2)6-12-20/h5-12,23H,3-4,13-16H2,1-2H3,(H,26,30)/t23-/m0/s1
InChIKeyRGXOEUYCTLDPGG-QHCPKHFHSA-N
XLogP2.65
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.02
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(4-butanoylpiperazin-1-yl)-1-(4-methylphenyl)sulfonyl-2-oxoethyl]-4-chlorobenzamide?
The IUPAC name of N-[(1S)-2-(4-butanoylpiperazin-1-yl)-1-(4-methylphenyl)sulfonyl-2-oxoethyl]-4-chlorobenzamide (CID 51858184) is N-[(1S)-2-(4-butanoylpiperazin-1-yl)-1-(4-methylphenyl)sulfonyl-2-oxoethyl]-4-chlorobenzamide.
What is the SMILES notation for N-[(1S)-2-(4-butanoylpiperazin-1-yl)-1-(4-methylphenyl)sulfonyl-2-oxoethyl]-4-chlorobenzamide?
The canonical SMILES for N-[(1S)-2-(4-butanoylpiperazin-1-yl)-1-(4-methylphenyl)sulfonyl-2-oxoethyl]-4-chlorobenzamide is CCCC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of N-[(1S)-2-(4-butanoylpiperazin-1-yl)-1-(4-methylphenyl)sulfonyl-2-oxoethyl]-4-chlorobenzamide?
The InChIKey is RGXOEUYCTLDPGG-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H28ClN3O5S/c1-3-4-21(29)27-13-15-28(16-14-27)24(31)23(26-22(30)18-7-9-19(25)10-8-18)34(32,33)20-11-5-17(2)6-12-20/h5-12,23H,3-4,13-16H2,1-2H3,(H,26,30)/t23-/m0/s1.
What are the key properties of N-[(1S)-2-(4-butanoylpiperazin-1-yl)-1-(4-methylphenyl)sulfonyl-2-oxoethyl]-4-chlorobenzamide?
N-[(1S)-2-(4-butanoylpiperazin-1-yl)-1-(4-methylphenyl)sulfonyl-2-oxoethyl]-4-chlorobenzamide has a molecular weight of 506.02 g/mol, XLogP of 2.65, 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-methylphenyl)sulfonyl-2-oxoethyl]-4-chlorobenzamide is sourced from PubChem (CID 51858184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).