N-[(1R)-1-(4-chlorophenyl)sulfonyl-2-oxo-2-(4-propanoylpiperazin-1-yl)ethyl]-3-methylbenzamide

C23H26ClN3O5S — CID 51858091

IUPACN-[(1R)-1-(4-chlorophenyl)sulfonyl-2-oxo-2-(4-propanoylpiperazin-1-yl)ethyl]-3-methylbenzamide
SMILESCCC(=O)N1CCN(C(=O)[C@H](NC(=O)c2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H26ClN3O5S/c1-3-20(28)26-11-13-27(14-12-26)23(30)22(25-21(29)17-6-4-5-16(2)15-17)33(31,32)19-9-7-18(24)8-10-19/h4-10,15,22H,3,11-14H2,1-2H3,(H,25,29)/t22-/m1/s1
InChIKeyBOQYHNNXSSZXGM-JOCHJYFZSA-N
MW492.00 g/mol
LogP2.26
Rot. Bonds6

About N-[(1R)-1-(4-chlorophenyl)sulfonyl-2-oxo-2-(4-propanoylpiperazin-1-yl)ethyl]-3-methylbenzamide

N-[(1R)-1-(4-chlorophenyl)sulfonyl-2-oxo-2-(4-propanoylpiperazin-1-yl)ethyl]-3-methylbenzamide (PubChem CID 51858091) has the molecular formula C23H26ClN3O5S and a molecular weight of 492.00 g/mol. Its IUPAC name is N-[(1R)-1-(4-chlorophenyl)sulfonyl-2-oxo-2-(4-propanoylpiperazin-1-yl)ethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-chlorophenyl)sulfonyl-2-oxo-2-(4-propanoylpiperazin-1-yl)ethyl]-3-methylbenzamide
PubChem CID51858091
Molecular FormulaC23H26ClN3O5S
Molecular Weight492.00 g/mol
Exact Mass491.13
IUPAC NameN-[(1R)-1-(4-chlorophenyl)sulfonyl-2-oxo-2-(4-propanoylpiperazin-1-yl)ethyl]-3-methylbenzamide
SMILESCCC(=O)N1CCN(C(=O)[C@H](NC(=O)c2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H26ClN3O5S/c1-3-20(28)26-11-13-27(14-12-26)23(30)22(25-21(29)17-6-4-5-16(2)15-17)33(31,32)19-9-7-18(24)8-10-19/h4-10,15,22H,3,11-14H2,1-2H3,(H,25,29)/t22-/m1/s1
InChIKeyBOQYHNNXSSZXGM-JOCHJYFZSA-N
XLogP2.26
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.00
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-2-(4-acetylpiperazin-1-yl)-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]-3-methylbenzamide
CID 51858094
N-[(1R)-1-(4-chlorophenyl)sulfonyl-2-oxo-2-(4-propanoylpiperazin-1-yl)ethyl]thiophene-2-carboxamide
CID 51857965
N-[(1S)-2-(4-butanoylpiperazin-1-yl)-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]-3-chlorobenzamide
CID 51858020
N-[(1R)-2-(4-acetylpiperazin-1-yl)-1-(4-methylphenyl)sulfonyl-2-oxoethyl]-4-chlorobenzamide
CID 41201724
N-[(1S)-1-(benzenesulfonyl)-2-oxo-2-(4-propanoylpiperazin-1-yl)ethyl]-4-methoxybenzamide
CID 51858042
N-[(1R)-1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2-morpholin-4-yl-2-oxoethyl]-3-methylbenzamide
CID 93200713
3-methyl-N-[2-oxo-1-(1-propanoylpiperidin-4-yl)-2-pyrrolidin-1-ylethyl]benzamide
CID 46020159
3-methyl-N-[2-oxo-2-piperidin-1-yl-1-(1-propanoylpiperidin-4-yl)ethyl]benzamide
CID 46020042
N-[(1R)-2-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-(4-methylphenyl)sulfonyl-2-oxoethyl]furan-2-carboxamide
CID 98173533
N-[2-(azepan-1-yl)-1-(4-chlorophenyl)sulfonyl-2-oxoethyl]-4-bromobenzamide
CID 19256413
N-[(1R)-1-(4-chlorophenyl)sulfonyl-2-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide
CID 98173504
N-[(1S)-1-(benzenesulfonyl)-2-(4-butanoylpiperazin-1-yl)-2-oxoethyl]-2-methylbenzamide
CID 41201701

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-chlorophenyl)sulfonyl-2-oxo-2-(4-propanoylpiperazin-1-yl)ethyl]-3-methylbenzamide?
The IUPAC name of N-[(1R)-1-(4-chlorophenyl)sulfonyl-2-oxo-2-(4-propanoylpiperazin-1-yl)ethyl]-3-methylbenzamide (CID 51858091) is N-[(1R)-1-(4-chlorophenyl)sulfonyl-2-oxo-2-(4-propanoylpiperazin-1-yl)ethyl]-3-methylbenzamide.
What is the SMILES notation for N-[(1R)-1-(4-chlorophenyl)sulfonyl-2-oxo-2-(4-propanoylpiperazin-1-yl)ethyl]-3-methylbenzamide?
The canonical SMILES for N-[(1R)-1-(4-chlorophenyl)sulfonyl-2-oxo-2-(4-propanoylpiperazin-1-yl)ethyl]-3-methylbenzamide is CCC(=O)N1CCN(C(=O)[C@H](NC(=O)c2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[(1R)-1-(4-chlorophenyl)sulfonyl-2-oxo-2-(4-propanoylpiperazin-1-yl)ethyl]-3-methylbenzamide?
The InChIKey is BOQYHNNXSSZXGM-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H26ClN3O5S/c1-3-20(28)26-11-13-27(14-12-26)23(30)22(25-21(29)17-6-4-5-16(2)15-17)33(31,32)19-9-7-18(24)8-10-19/h4-10,15,22H,3,11-14H2,1-2H3,(H,25,29)/t22-/m1/s1.
What are the key properties of N-[(1R)-1-(4-chlorophenyl)sulfonyl-2-oxo-2-(4-propanoylpiperazin-1-yl)ethyl]-3-methylbenzamide?
N-[(1R)-1-(4-chlorophenyl)sulfonyl-2-oxo-2-(4-propanoylpiperazin-1-yl)ethyl]-3-methylbenzamide has a molecular weight of 492.00 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-chlorophenyl)sulfonyl-2-oxo-2-(4-propanoylpiperazin-1-yl)ethyl]-3-methylbenzamide is sourced from PubChem (CID 51858091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).