N-[1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-methylbenzenesulfonamide

C21H26ClN3O3S — CID 4647066

IUPACN-[1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1
InChIInChI=1S/C21H26ClN3O3S/c1-15-4-8-19(9-5-15)29(27,28)23-17(3)21(26)25-12-10-24(11-13-25)20-14-18(22)7-6-16(20)2/h4-9,14,17,23H,10-13H2,1-3H3
InChIKeyASLLBELIYOPKRG-UHFFFAOYSA-N
MW435.98 g/mol
LogP2.97
Rot. Bonds5

About N-[1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-methylbenzenesulfonamide

N-[1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-methylbenzenesulfonamide (PubChem CID 4647066) has the molecular formula C21H26ClN3O3S and a molecular weight of 435.98 g/mol. Its IUPAC name is N-[1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-methylbenzenesulfonamide
PubChem CID4647066
Molecular FormulaC21H26ClN3O3S
Molecular Weight435.98 g/mol
Exact Mass435.14
IUPAC NameN-[1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1
InChIInChI=1S/C21H26ClN3O3S/c1-15-4-8-19(9-5-15)29(27,28)23-17(3)21(26)25-12-10-24(11-13-25)20-14-18(22)7-6-16(20)2/h4-9,14,17,23H,10-13H2,1-3H3
InChIKeyASLLBELIYOPKRG-UHFFFAOYSA-N
XLogP2.97
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.98
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
CID 126371757
4-chloro-N-[(2S)-1-[4-(4-methylbenzoyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
CID 39566099
N-butan-2-yl-4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide
CID 11837025
4-chloro-N-[(2R)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide
CID 95234190
4-chloro-N-(1-morpholin-4-yl-1-oxopropan-2-yl)benzenesulfonamide
CID 2955346
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 1081002
4-(5-chloro-2-methylphenyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 17424002
N-[(2S)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]benzenesulfonamide
CID 67141128
4-chloro-N-[(2S)-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
CID 56511808
3-chloro-4-fluoro-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzenesulfonamide
CID 94797865
N-[1-[4-(1-aminoethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-chlorobenzenesulfonamide
CID 119519000
N-[(2R)-butan-2-yl]-4-(5-chloro-2-methylphenyl)piperazine-1-carboxamide
CID 51386952

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-methylbenzenesulfonamide (CID 4647066) is N-[1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(C)C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1.
What is the InChIKey of N-[1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is ASLLBELIYOPKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3S/c1-15-4-8-19(9-5-15)29(27,28)23-17(3)21(26)25-12-10-24(11-13-25)20-14-18(22)7-6-16(20)2/h4-9,14,17,23H,10-13H2,1-3H3.
What are the key properties of N-[1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-methylbenzenesulfonamide?
N-[1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 435.98 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 4647066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).