N-[3-chloro-4-(4-chloro-3-fluorophenyl)phenyl]-N-(2-piperazin-1-ylethyl)methanesulfonamide

C19H22Cl2FN3O2S — CID 91563055

IUPACN-[3-chloro-4-(4-chloro-3-fluorophenyl)phenyl]-N-(2-piperazin-1-ylethyl)methanesulfonamide
SMILESCS(=O)(=O)N(CCN1CCNCC1)c1ccc(-c2ccc(Cl)c(F)c2)c(Cl)c1
InChIInChI=1S/C19H22Cl2FN3O2S/c1-28(26,27)25(11-10-24-8-6-23-7-9-24)15-3-4-16(18(21)13-15)14-2-5-17(20)19(22)12-14/h2-5,12-13,23H,6-11H2,1H3
InChIKeyZPKSIWDMMRSYHP-UHFFFAOYSA-N
MW446.38 g/mol
LogP3.47
Rot. Bonds6

About N-[3-chloro-4-(4-chloro-3-fluorophenyl)phenyl]-N-(2-piperazin-1-ylethyl)methanesulfonamide

N-[3-chloro-4-(4-chloro-3-fluorophenyl)phenyl]-N-(2-piperazin-1-ylethyl)methanesulfonamide (PubChem CID 91563055) has the molecular formula C19H22Cl2FN3O2S and a molecular weight of 446.38 g/mol. Its IUPAC name is N-[3-chloro-4-(4-chloro-3-fluorophenyl)phenyl]-N-(2-piperazin-1-ylethyl)methanesulfonamide.

Molecular Properties

Compound NameN-[3-chloro-4-(4-chloro-3-fluorophenyl)phenyl]-N-(2-piperazin-1-ylethyl)methanesulfonamide
PubChem CID91563055
Molecular FormulaC19H22Cl2FN3O2S
Molecular Weight446.38 g/mol
Exact Mass445.08
IUPAC NameN-[3-chloro-4-(4-chloro-3-fluorophenyl)phenyl]-N-(2-piperazin-1-ylethyl)methanesulfonamide
SMILESCS(=O)(=O)N(CCN1CCNCC1)c1ccc(-c2ccc(Cl)c(F)c2)c(Cl)c1
InChIInChI=1S/C19H22Cl2FN3O2S/c1-28(26,27)25(11-10-24-8-6-23-7-9-24)15-3-4-16(18(21)13-15)14-2-5-17(20)19(22)12-14/h2-5,12-13,23H,6-11H2,1H3
InChIKeyZPKSIWDMMRSYHP-UHFFFAOYSA-N
XLogP3.47
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Drinabant
CID 10278470
1-(4-chlorophenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]methanesulfonamide
CID 2738598
N-(4-(3-(2-(3,4-Dichlorophenylamino)ethylamino)-propyl)phenyl)methanesulfonamide
CID 44515310
2-chloro-4-fluoro-N-[4-(4-methylpiperazino)benzyl]benzenesulfonamide
CID 2738595
(3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-N-isopentylpiperidine-3-sulfonamide
CID 46216705
(3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-N-isobutylpiperidine-3-sulfonamide
CID 46216706
N-(((3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl)methyl)propane-1-sulfonamide
CID 46229827
Aminoazetidine derivative 9
CID 44180784
Cambridge id 6383348
CID 2278650
1-(2-chlorophenyl)-N-(2-(4-(4-fluorophenyl)piperazin-1-yl)ethyl)methanesulfonamide
CID 29344552
1-(3-chlorophenyl)-N-(2-(4-(2-fluorophenyl)piperazin-1-yl)ethyl)methanesulfonamide
CID 29344667
N~2~-(3-chloro-4-methylphenyl)-N-(2-fluorophenyl)-N~2~-(methylsulfonyl)glycinamide
CID 1288182

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(4-chloro-3-fluorophenyl)phenyl]-N-(2-piperazin-1-ylethyl)methanesulfonamide?
The IUPAC name of N-[3-chloro-4-(4-chloro-3-fluorophenyl)phenyl]-N-(2-piperazin-1-ylethyl)methanesulfonamide (CID 91563055) is N-[3-chloro-4-(4-chloro-3-fluorophenyl)phenyl]-N-(2-piperazin-1-ylethyl)methanesulfonamide.
What is the SMILES notation for N-[3-chloro-4-(4-chloro-3-fluorophenyl)phenyl]-N-(2-piperazin-1-ylethyl)methanesulfonamide?
The canonical SMILES for N-[3-chloro-4-(4-chloro-3-fluorophenyl)phenyl]-N-(2-piperazin-1-ylethyl)methanesulfonamide is CS(=O)(=O)N(CCN1CCNCC1)c1ccc(-c2ccc(Cl)c(F)c2)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-(4-chloro-3-fluorophenyl)phenyl]-N-(2-piperazin-1-ylethyl)methanesulfonamide?
The InChIKey is ZPKSIWDMMRSYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2FN3O2S/c1-28(26,27)25(11-10-24-8-6-23-7-9-24)15-3-4-16(18(21)13-15)14-2-5-17(20)19(22)12-14/h2-5,12-13,23H,6-11H2,1H3.
What are the key properties of N-[3-chloro-4-(4-chloro-3-fluorophenyl)phenyl]-N-(2-piperazin-1-ylethyl)methanesulfonamide?
N-[3-chloro-4-(4-chloro-3-fluorophenyl)phenyl]-N-(2-piperazin-1-ylethyl)methanesulfonamide has a molecular weight of 446.38 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(4-chloro-3-fluorophenyl)phenyl]-N-(2-piperazin-1-ylethyl)methanesulfonamide is sourced from PubChem (CID 91563055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).