3-[4-[1-(2-chlorophenyl)ethyl]piperazine-1-carbonyl]-N,N-diethyl-4-methoxybenzenesulfonamide

C24H32ClN3O4S — CID 55650985

IUPAC3-[4-[1-(2-chlorophenyl)ethyl]piperazine-1-carbonyl]-N,N-diethyl-4-methoxybenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OC)c(C(=O)N2CCN(C(C)c3ccccc3Cl)CC2)c1
InChIInChI=1S/C24H32ClN3O4S/c1-5-28(6-2)33(30,31)19-11-12-23(32-4)21(17-19)24(29)27-15-13-26(14-16-27)18(3)20-9-7-8-10-22(20)25/h7-12,17-18H,5-6,13-16H2,1-4H3
InChIKeyWIHGWUMMKSNQNL-UHFFFAOYSA-N
MW494.06 g/mol
LogP3.90
Rot. Bonds8

About 3-[4-[1-(2-chlorophenyl)ethyl]piperazine-1-carbonyl]-N,N-diethyl-4-methoxybenzenesulfonamide

3-[4-[1-(2-chlorophenyl)ethyl]piperazine-1-carbonyl]-N,N-diethyl-4-methoxybenzenesulfonamide (PubChem CID 55650985) has the molecular formula C24H32ClN3O4S and a molecular weight of 494.06 g/mol. Its IUPAC name is 3-[4-[1-(2-chlorophenyl)ethyl]piperazine-1-carbonyl]-N,N-diethyl-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-[4-[1-(2-chlorophenyl)ethyl]piperazine-1-carbonyl]-N,N-diethyl-4-methoxybenzenesulfonamide
PubChem CID55650985
Molecular FormulaC24H32ClN3O4S
Molecular Weight494.06 g/mol
Exact Mass493.18
IUPAC Name3-[4-[1-(2-chlorophenyl)ethyl]piperazine-1-carbonyl]-N,N-diethyl-4-methoxybenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OC)c(C(=O)N2CCN(C(C)c3ccccc3Cl)CC2)c1
InChIInChI=1S/C24H32ClN3O4S/c1-5-28(6-2)33(30,31)19-11-12-23(32-4)21(17-19)24(29)27-15-13-26(14-16-27)18(3)20-9-7-8-10-22(20)25/h7-12,17-18H,5-6,13-16H2,1-4H3
InChIKeyWIHGWUMMKSNQNL-UHFFFAOYSA-N
XLogP3.90
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.06
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-chlorophenyl)-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methanone
CID 55362493
4-chloro-N,N-diethyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 78774378
3-(azepane-1-carbonyl)-4-methoxy-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzenesulfonamide
CID 100768633
[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 134043799
3-[4-(4-acetyl-2-fluorophenyl)piperazine-1-carbonyl]-N,N-diethyl-4-methoxybenzenesulfonamide
CID 38748199
3-chloro-N-ethyl-4-methoxy-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 92645686
3-(4-benzoylpiperidine-1-carbonyl)-4-chloro-N,N-diethylbenzenesulfonamide
CID 26080208
4-methoxy-N-[(2-methoxyphenyl)methyl]-N-methyl-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 43909211
5-[(E)-3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide
CID 55563607
4-chloro-N-ethyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
CID 4854354
1-[5-(dimethylsulfamoyl)-2-methoxybenzoyl]piperidine-4-carboxamide
CID 27260946
[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 46579613

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(2-chlorophenyl)ethyl]piperazine-1-carbonyl]-N,N-diethyl-4-methoxybenzenesulfonamide?
The IUPAC name of 3-[4-[1-(2-chlorophenyl)ethyl]piperazine-1-carbonyl]-N,N-diethyl-4-methoxybenzenesulfonamide (CID 55650985) is 3-[4-[1-(2-chlorophenyl)ethyl]piperazine-1-carbonyl]-N,N-diethyl-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-[4-[1-(2-chlorophenyl)ethyl]piperazine-1-carbonyl]-N,N-diethyl-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-[4-[1-(2-chlorophenyl)ethyl]piperazine-1-carbonyl]-N,N-diethyl-4-methoxybenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(OC)c(C(=O)N2CCN(C(C)c3ccccc3Cl)CC2)c1.
What is the InChIKey of 3-[4-[1-(2-chlorophenyl)ethyl]piperazine-1-carbonyl]-N,N-diethyl-4-methoxybenzenesulfonamide?
The InChIKey is WIHGWUMMKSNQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN3O4S/c1-5-28(6-2)33(30,31)19-11-12-23(32-4)21(17-19)24(29)27-15-13-26(14-16-27)18(3)20-9-7-8-10-22(20)25/h7-12,17-18H,5-6,13-16H2,1-4H3.
What are the key properties of 3-[4-[1-(2-chlorophenyl)ethyl]piperazine-1-carbonyl]-N,N-diethyl-4-methoxybenzenesulfonamide?
3-[4-[1-(2-chlorophenyl)ethyl]piperazine-1-carbonyl]-N,N-diethyl-4-methoxybenzenesulfonamide has a molecular weight of 494.06 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(2-chlorophenyl)ethyl]piperazine-1-carbonyl]-N,N-diethyl-4-methoxybenzenesulfonamide is sourced from PubChem (CID 55650985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).