2-[4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]phenoxy]-N,N-dimethylethanamine

C20H26ClN3O3S — CID 91800814

IUPAC2-[4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C20H26ClN3O3S/c1-22(2)15-16-27-19-7-5-18(6-8-19)23-11-13-24(14-12-23)28(25,26)20-9-3-17(21)4-10-20/h3-10H,11-16H2,1-2H3
InChIKeyQMXCRRHQIDCVJM-UHFFFAOYSA-N
MW423.97 g/mol
LogP2.79
Rot. Bonds7

About 2-[4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]phenoxy]-N,N-dimethylethanamine

2-[4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]phenoxy]-N,N-dimethylethanamine (PubChem CID 91800814) has the molecular formula C20H26ClN3O3S and a molecular weight of 423.97 g/mol. Its IUPAC name is 2-[4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]phenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]phenoxy]-N,N-dimethylethanamine
PubChem CID91800814
Molecular FormulaC20H26ClN3O3S
Molecular Weight423.97 g/mol
Exact Mass423.14
IUPAC Name2-[4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C20H26ClN3O3S/c1-22(2)15-16-27-19-7-5-18(6-8-19)23-11-13-24(14-12-23)28(25,26)20-9-3-17(21)4-10-20/h3-10H,11-16H2,1-2H3
InChIKeyQMXCRRHQIDCVJM-UHFFFAOYSA-N
XLogP2.79
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.97
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-((4-Chlorophenyl)sulfonyl)-4-(2-methoxyphenyl)piperazine
CID 1068085
2,4-dichloro-N-((1r,4r)-4-(4-(2-isopropoxyphenyl)piperazin-1-yl)cyclohexyl)benzenesulfonamide
CID 44431602
3-chloro-2-fluoro-N-((1r,4r)-4-(4-(2-isopropoxyphenyl)piperazin-1-yl)cyclohexyl)benzenesulfonamide
CID 44431607
1-[(4-Chloro-3-methoxyphenyl)sulfonyl]-4-(2-fluorophenyl)piperazine
CID 1260301
1-(4-Butoxyphenyl)sulfonyl-4-(2-ethoxyphenyl)piperazine
CID 2921330
3-{4-[(5-chloro-2-methoxyphenyl)sulfonyl]piperazin-1-yl}-N-(4-ethoxyphenyl)propanamide
CID 3238060
4-[(4-chlorophenyl)sulfonyl]-3-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 3418940
3,5-dichloro-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide
CID 10526615
N-(3-chlorophenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide
CID 17940155
4-chloro-2-fluoro-N-((1r,4r)-4-(4-(2-isopropoxyphenyl)piperazin-1-yl)cyclohexyl)benzenesulfonamide
CID 44431611
5-chloro-2-fluoro-N-((1s,4s)-4-(4-(2-isopropoxyphenyl)piperazin-1-yl)cyclohexyl)benzenesulfonamide
CID 44431612
1-((4-Chloro-3-methoxyphenyl)sulfonyl)-4-(4-fluorophenyl)piperazine
CID 660922

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]phenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]phenoxy]-N,N-dimethylethanamine (CID 91800814) is 2-[4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]phenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]phenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]phenoxy]-N,N-dimethylethanamine is CN(C)CCOc1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 2-[4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]phenoxy]-N,N-dimethylethanamine?
The InChIKey is QMXCRRHQIDCVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O3S/c1-22(2)15-16-27-19-7-5-18(6-8-19)23-11-13-24(14-12-23)28(25,26)20-9-3-17(21)4-10-20/h3-10H,11-16H2,1-2H3.
What are the key properties of 2-[4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]phenoxy]-N,N-dimethylethanamine?
2-[4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]phenoxy]-N,N-dimethylethanamine has a molecular weight of 423.97 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 91800814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).