N-[(1S)-1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide

C20H22Cl2F3N3O3S — CID 164861812

IUPACN-[(1S)-1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCN1CCN(C[C@@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C20H22Cl2F3N3O3S/c1-27-8-10-28(11-9-27)13-19(14-2-7-17(21)18(22)12-14)26-32(29,30)16-5-3-15(4-6-16)31-20(23,24)25/h2-7,12,19,26H,8-11,13H2,1H3/t19-/m1/s1
InChIKeyDUXUWKWZIGXQSV-LJQANCHMSA-N
MW512.38 g/mol
LogP4.16
Rot. Bonds7

About N-[(1S)-1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[(1S)-1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 164861812) has the molecular formula C20H22Cl2F3N3O3S and a molecular weight of 512.38 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID164861812
Molecular FormulaC20H22Cl2F3N3O3S
Molecular Weight512.38 g/mol
Exact Mass511.07
IUPAC NameN-[(1S)-1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCN1CCN(C[C@@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C20H22Cl2F3N3O3S/c1-27-8-10-28(11-9-27)13-19(14-2-7-17(21)18(22)12-14)26-32(29,30)16-5-3-15(4-6-16)31-20(23,24)25/h2-7,12,19,26H,8-11,13H2,1H3/t19-/m1/s1
InChIKeyDUXUWKWZIGXQSV-LJQANCHMSA-N
XLogP4.16
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.38
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-Chlorobenzyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine
CID 1360786
1-(4-Chloro-benzyl)-4-(4-methoxy-benzenesulfonyl)-piperazine
CID 651944
N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methoxybenzenesulfonamide
CID 16812940
(R)-2-[(3,4-Dichloro-benzyl)-(4-methoxy-benzenesulfonyl)-amino]-N-hydroxy-propionamide
CID 44274124
N-(3,4-dichlorobenzyl)-4-methoxybenzenesulfonamide
CID 897393
N-{[1-(2-chloro-4-fluorobenzyl)-3-piperidinyl]methyl}-4-methoxybenzenesulfonamide
CID 45212143
1-[(4-Chlorophenyl)-phenylmethyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine
CID 46100941
N-[2-(4-chloro-2-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(2-methylphenoxy)benzenesulfonamide
CID 45275015
N-[2-(4-chloro-2-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(2-chlorophenoxy)benzenesulfonamide
CID 45275127
N-[2-(4-chloro-2-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-phenoxybenzenesulfonamide
CID 45275768
N-[2-(4-chlorophenyl)-1-(2,4-dichlorocyclohexa-2,4-dien-1-yl)piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 89343734
N-[2-(3,4-dichlorophenyl)ethyl]-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 90963837

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[(1S)-1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 164861812) is N-[(1S)-1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[(1S)-1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[(1S)-1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide is CN1CCN(C[C@@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of N-[(1S)-1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is DUXUWKWZIGXQSV-LJQANCHMSA-N. The full InChI is InChI=1S/C20H22Cl2F3N3O3S/c1-27-8-10-28(11-9-27)13-19(14-2-7-17(21)18(22)12-14)26-32(29,30)16-5-3-15(4-6-16)31-20(23,24)25/h2-7,12,19,26H,8-11,13H2,1H3/t19-/m1/s1.
What are the key properties of N-[(1S)-1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[(1S)-1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 512.38 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 164861812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).