4-chloro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-propylbenzenesulfonamide

C22H28ClN3O4S — CID 55412015

IUPAC4-chloro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-propylbenzenesulfonamide
SMILESCCCN(CC(=O)N1CCN(c2ccc(OC)cc2)CC1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H28ClN3O4S/c1-3-12-26(31(28,29)21-10-4-18(23)5-11-21)17-22(27)25-15-13-24(14-16-25)19-6-8-20(30-2)9-7-19/h4-11H,3,12-17H2,1-2H3
InChIKeyBUNDWTISJMSNOM-UHFFFAOYSA-N
MW466.00 g/mol
LogP3.10
Rot. Bonds8

About 4-chloro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-propylbenzenesulfonamide

4-chloro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-propylbenzenesulfonamide (PubChem CID 55412015) has the molecular formula C22H28ClN3O4S and a molecular weight of 466.00 g/mol. Its IUPAC name is 4-chloro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-propylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-propylbenzenesulfonamide
PubChem CID55412015
Molecular FormulaC22H28ClN3O4S
Molecular Weight466.00 g/mol
Exact Mass465.15
IUPAC Name4-chloro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-propylbenzenesulfonamide
SMILESCCCN(CC(=O)N1CCN(c2ccc(OC)cc2)CC1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H28ClN3O4S/c1-3-12-26(31(28,29)21-10-4-18(23)5-11-21)17-22(27)25-15-13-24(14-16-25)19-6-8-20(30-2)9-7-19/h4-11H,3,12-17H2,1-2H3
InChIKeyBUNDWTISJMSNOM-UHFFFAOYSA-N
XLogP3.10
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.00
LogP ≤ 53.10
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

4-chloro-N-[(4-chlorophenyl)methyl]-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 126067728
N-[(4-bromophenyl)methyl]-4-chloro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 126080311
4-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 126014173
3-chloro-N-ethyl-4-methoxy-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 92645702
4-chloro-N-ethyl-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 2983406
2-[2-(4-chlorophenoxy)ethyl-methylamino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 4781236
4-ethoxy-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
CID 19798421
4-[4-[[2-[benzenesulfonyl(propyl)amino]acetyl]amino]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 42675184
3-(dipropylamino)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109033107
N-ethyl-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4-methoxybenzenesulfonamide
CID 45372155
N-ethyl-4-methoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 45372150
4-fluoro-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-N-methylbenzenesulfonamide
CID 55358521

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-propylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-propylbenzenesulfonamide (CID 55412015) is 4-chloro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-propylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-propylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-propylbenzenesulfonamide is CCCN(CC(=O)N1CCN(c2ccc(OC)cc2)CC1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-propylbenzenesulfonamide?
The InChIKey is BUNDWTISJMSNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O4S/c1-3-12-26(31(28,29)21-10-4-18(23)5-11-21)17-22(27)25-15-13-24(14-16-25)19-6-8-20(30-2)9-7-19/h4-11H,3,12-17H2,1-2H3.
What are the key properties of 4-chloro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-propylbenzenesulfonamide?
4-chloro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-propylbenzenesulfonamide has a molecular weight of 466.00 g/mol, XLogP of 3.10, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-propylbenzenesulfonamide is sourced from PubChem (CID 55412015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).