N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methoxy-N,5-dimethylbenzenesulfonamide

C21H26ClN3O4S — CID 2304415

IUPACN-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methoxy-N,5-dimethylbenzenesulfonamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H26ClN3O4S/c1-16-7-8-19(29-3)20(13-16)30(27,28)23(2)15-21(26)25-11-9-24(10-12-25)18-6-4-5-17(22)14-18/h4-8,13-14H,9-12,15H2,1-3H3
InChIKeyKVSCMWWEAWSSKC-UHFFFAOYSA-N
MW451.98 g/mol
LogP2.63
Rot. Bonds6

About N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methoxy-N,5-dimethylbenzenesulfonamide

N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methoxy-N,5-dimethylbenzenesulfonamide (PubChem CID 2304415) has the molecular formula C21H26ClN3O4S and a molecular weight of 451.98 g/mol. Its IUPAC name is N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methoxy-N,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methoxy-N,5-dimethylbenzenesulfonamide
PubChem CID2304415
Molecular FormulaC21H26ClN3O4S
Molecular Weight451.98 g/mol
Exact Mass451.13
IUPAC NameN-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methoxy-N,5-dimethylbenzenesulfonamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H26ClN3O4S/c1-16-7-8-19(29-3)20(13-16)30(27,28)23(2)15-21(26)25-11-9-24(10-12-25)18-6-4-5-17(22)14-18/h4-8,13-14H,9-12,15H2,1-3H3
InChIKeyKVSCMWWEAWSSKC-UHFFFAOYSA-N
XLogP2.63
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.98
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methoxy-N-methyl-5-propan-2-ylbenzenesulfonamide
CID 30168491
5-chloro-2-methoxy-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 6493711
N-ethyl-2-methoxy-5-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 2990016
2-methoxy-5-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N-phenylbenzenesulfonamide
CID 2981959
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide
CID 30464624
2-methoxy-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-N-phenylbenzenesulfonamide
CID 126391031
2,5-dimethoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
CID 45375573
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methoxy-5-methyl-N-phenylbenzenesulfonamide
CID 126390694
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methoxy-N-methyl-5-propan-2-ylbenzenesulfonamide
CID 30168489
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(2,4-dimethylphenyl)-4-methylbenzenesulfonamide
CID 126142007
N-(4-chlorophenyl)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 126126073
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3,5-dimethylphenyl)-4-methylbenzenesulfonamide
CID 126120205

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methoxy-N,5-dimethylbenzenesulfonamide?
The IUPAC name of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methoxy-N,5-dimethylbenzenesulfonamide (CID 2304415) is N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methoxy-N,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methoxy-N,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methoxy-N,5-dimethylbenzenesulfonamide is COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methoxy-N,5-dimethylbenzenesulfonamide?
The InChIKey is KVSCMWWEAWSSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O4S/c1-16-7-8-19(29-3)20(13-16)30(27,28)23(2)15-21(26)25-11-9-24(10-12-25)18-6-4-5-17(22)14-18/h4-8,13-14H,9-12,15H2,1-3H3.
What are the key properties of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methoxy-N,5-dimethylbenzenesulfonamide?
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methoxy-N,5-dimethylbenzenesulfonamide has a molecular weight of 451.98 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methoxy-N,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 2304415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).