N-(3-chloro-4-methoxyphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide

C25H25ClFN3O4S — CID 28589502

IUPACN-(3-chloro-4-methoxyphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
SMILESCOc1ccc(N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C25H25ClFN3O4S/c1-34-24-12-11-21(17-23(24)26)30(35(32,33)22-5-3-2-4-6-22)18-25(31)29-15-13-28(14-16-29)20-9-7-19(27)8-10-20/h2-12,17H,13-16,18H2,1H3
InChIKeyJSVGDOLQBMAIPA-UHFFFAOYSA-N
MW518.01 g/mol
LogP4.03
Rot. Bonds7

About N-(3-chloro-4-methoxyphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide

N-(3-chloro-4-methoxyphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide (PubChem CID 28589502) has the molecular formula C25H25ClFN3O4S and a molecular weight of 518.01 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
PubChem CID28589502
Molecular FormulaC25H25ClFN3O4S
Molecular Weight518.01 g/mol
Exact Mass517.12
IUPAC NameN-(3-chloro-4-methoxyphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
SMILESCOc1ccc(N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C25H25ClFN3O4S/c1-34-24-12-11-21(17-23(24)26)30(35(32,33)22-5-3-2-4-6-22)18-25(31)29-15-13-28(14-16-29)20-9-7-19(27)8-10-20/h2-12,17H,13-16,18H2,1H3
InChIKeyJSVGDOLQBMAIPA-UHFFFAOYSA-N
XLogP4.03
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.01
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 4310490
N-(3-chloro-4-methoxyphenyl)-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
CID 1239009
N-(3-chloro-4-methoxyphenyl)-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 1108098
N-(4-fluorophenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 1134605
N-(4-fluorophenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 2899307
3-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methoxy-N-methylbenzenesulfonamide
CID 2975952
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]-N-(2-methoxyphenyl)-4-methylbenzenesulfonamide
CID 2915393
N-(3,5-dimethylphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxybenzenesulfonamide
CID 1003145
N-(4-methoxyphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 2896526
N-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)-3,4-dimethoxybenzenesulfonamide
CID 43900921
N-(3-chloro-4-methoxyphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide
CID 1163693

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide (CID 28589502) is N-(3-chloro-4-methoxyphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide is COc1ccc(N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)c2ccccc2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide?
The InChIKey is JSVGDOLQBMAIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN3O4S/c1-34-24-12-11-21(17-23(24)26)30(35(32,33)22-5-3-2-4-6-22)18-25(31)29-15-13-28(14-16-29)20-9-7-19(27)8-10-20/h2-12,17H,13-16,18H2,1H3.
What are the key properties of N-(3-chloro-4-methoxyphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide?
N-(3-chloro-4-methoxyphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide has a molecular weight of 518.01 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 28589502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).