3-[4-(2-chloro-4-fluorobenzoyl)-2-methylpiperazin-1-yl]-4-methoxy-N-methyl-N-propylbenzenesulfonamide

C23H29ClFN3O4S — CID 170743787

IUPAC3-[4-(2-chloro-4-fluorobenzoyl)-2-methylpiperazin-1-yl]-4-methoxy-N-methyl-N-propylbenzenesulfonamide
SMILESCCCN(C)S(=O)(=O)c1ccc(OC)c(N2CCN(C(=O)c3ccc(F)cc3Cl)CC2C)c1
InChIInChI=1S/C23H29ClFN3O4S/c1-5-10-26(3)33(30,31)18-7-9-22(32-4)21(14-18)28-12-11-27(15-16(28)2)23(29)19-8-6-17(25)13-20(19)24/h6-9,13-14,16H,5,10-12,15H2,1-4H3
InChIKeyZOWMJJRDJOGSDS-UHFFFAOYSA-N
MW498.02 g/mol
LogP3.87
Rot. Bonds7

About 3-[4-(2-chloro-4-fluorobenzoyl)-2-methylpiperazin-1-yl]-4-methoxy-N-methyl-N-propylbenzenesulfonamide

3-[4-(2-chloro-4-fluorobenzoyl)-2-methylpiperazin-1-yl]-4-methoxy-N-methyl-N-propylbenzenesulfonamide (PubChem CID 170743787) has the molecular formula C23H29ClFN3O4S and a molecular weight of 498.02 g/mol. Its IUPAC name is 3-[4-(2-chloro-4-fluorobenzoyl)-2-methylpiperazin-1-yl]-4-methoxy-N-methyl-N-propylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-(2-chloro-4-fluorobenzoyl)-2-methylpiperazin-1-yl]-4-methoxy-N-methyl-N-propylbenzenesulfonamide
PubChem CID170743787
Molecular FormulaC23H29ClFN3O4S
Molecular Weight498.02 g/mol
Exact Mass497.16
IUPAC Name3-[4-(2-chloro-4-fluorobenzoyl)-2-methylpiperazin-1-yl]-4-methoxy-N-methyl-N-propylbenzenesulfonamide
SMILESCCCN(C)S(=O)(=O)c1ccc(OC)c(N2CCN(C(=O)c3ccc(F)cc3Cl)CC2C)c1
InChIInChI=1S/C23H29ClFN3O4S/c1-5-10-26(3)33(30,31)18-7-9-22(32-4)21(14-18)28-12-11-27(15-16(28)2)23(29)19-8-6-17(25)13-20(19)24/h6-9,13-14,16H,5,10-12,15H2,1-4H3
InChIKeyZOWMJJRDJOGSDS-UHFFFAOYSA-N
XLogP3.87
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.02
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-4-methoxy-N-methyl-N-propylbenzenesulfonamide
CID 170743773
(2-chloro-4-fluorophenyl)-[4-[5-(cyclobutylmethylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]methanone
CID 170744023
(2-chloro-4-fluorophenyl)-[4-[2-methoxy-5-(oxetan-3-ylsulfonyl)phenyl]piperazin-1-yl]methanone
CID 170743943
(2-chloro-4-fluorophenyl)-[8-[5-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-methoxyphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone
CID 170743906
(2-chloro-4-fluorophenyl)-[4-(2-methoxy-5-sulfanylphenyl)piperazin-1-yl]methanone
CID 171513519
3-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-(cyclopropylmethyl)-4-hydroxy-N,5-dimethylbenzenesulfonamide
CID 170743695
(2-chloro-4-fluorophenyl)-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]methanone
CID 112765367
(2-chloro-4-fluorophenyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 38209263
3-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methoxy-N-methylbenzenesulfonamide
CID 2975952
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(3-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-methylbenzenesulfonamide
CID 46088484
3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methylbenzenesulfonamide
CID 46088483
(2-chloro-4-fluorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81428671

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-chloro-4-fluorobenzoyl)-2-methylpiperazin-1-yl]-4-methoxy-N-methyl-N-propylbenzenesulfonamide?
The IUPAC name of 3-[4-(2-chloro-4-fluorobenzoyl)-2-methylpiperazin-1-yl]-4-methoxy-N-methyl-N-propylbenzenesulfonamide (CID 170743787) is 3-[4-(2-chloro-4-fluorobenzoyl)-2-methylpiperazin-1-yl]-4-methoxy-N-methyl-N-propylbenzenesulfonamide.
What is the SMILES notation for 3-[4-(2-chloro-4-fluorobenzoyl)-2-methylpiperazin-1-yl]-4-methoxy-N-methyl-N-propylbenzenesulfonamide?
The canonical SMILES for 3-[4-(2-chloro-4-fluorobenzoyl)-2-methylpiperazin-1-yl]-4-methoxy-N-methyl-N-propylbenzenesulfonamide is CCCN(C)S(=O)(=O)c1ccc(OC)c(N2CCN(C(=O)c3ccc(F)cc3Cl)CC2C)c1.
What is the InChIKey of 3-[4-(2-chloro-4-fluorobenzoyl)-2-methylpiperazin-1-yl]-4-methoxy-N-methyl-N-propylbenzenesulfonamide?
The InChIKey is ZOWMJJRDJOGSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClFN3O4S/c1-5-10-26(3)33(30,31)18-7-9-22(32-4)21(14-18)28-12-11-27(15-16(28)2)23(29)19-8-6-17(25)13-20(19)24/h6-9,13-14,16H,5,10-12,15H2,1-4H3.
What are the key properties of 3-[4-(2-chloro-4-fluorobenzoyl)-2-methylpiperazin-1-yl]-4-methoxy-N-methyl-N-propylbenzenesulfonamide?
3-[4-(2-chloro-4-fluorobenzoyl)-2-methylpiperazin-1-yl]-4-methoxy-N-methyl-N-propylbenzenesulfonamide has a molecular weight of 498.02 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-chloro-4-fluorobenzoyl)-2-methylpiperazin-1-yl]-4-methoxy-N-methyl-N-propylbenzenesulfonamide is sourced from PubChem (CID 170743787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).