N-[1-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide

C26H27ClF3N3O3S — CID 164862395

IUPACN-[1-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide
SMILESCN1CCN(CC(NS(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H27ClF3N3O3S/c1-32-14-16-33(17-15-32)18-25(19-2-6-21(27)7-3-19)31-37(34,35)24-12-10-23(11-13-24)36-22-8-4-20(5-9-22)26(28,29)30/h2-13,25,31H,14-18H2,1H3
InChIKeyKTVRBSZWIZEDMH-UHFFFAOYSA-N
MW554.03 g/mol
LogP5.42
Rot. Bonds8

About N-[1-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide

N-[1-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide (PubChem CID 164862395) has the molecular formula C26H27ClF3N3O3S and a molecular weight of 554.03 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide
PubChem CID164862395
Molecular FormulaC26H27ClF3N3O3S
Molecular Weight554.03 g/mol
Exact Mass553.14
IUPAC NameN-[1-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide
SMILESCN1CCN(CC(NS(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H27ClF3N3O3S/c1-32-14-16-33(17-15-32)18-25(19-2-6-21(27)7-3-19)31-37(34,35)24-12-10-23(11-13-24)36-22-8-4-20(5-9-22)26(28,29)30/h2-13,25,31H,14-18H2,1H3
InChIKeyKTVRBSZWIZEDMH-UHFFFAOYSA-N
XLogP5.42
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.03
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(4-fluorophenoxy)benzenesulfonamide
CID 164862320
N-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 164862402
N-[(1S)-1-(4-fluorophenyl)-2-piperazin-1-ylethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164862427
N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-piperazin-1-ylethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164862553
N-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164862097
8-[(4-chlorophenyl)sulfonylamino]-8-[4-(trifluoromethyl)phenyl]octanoic acid
CID 139616892
4-chloro-N-[(1S)-1-(4-methoxyphenyl)propyl]benzenesulfonamide
CID 40753625
4-chloro-N-[1-(4-chlorophenyl)propyl]benzenesulfonamide
CID 17191083
4-tert-butyl-N-[(1S)-2-morpholin-4-yl-1-phenylethyl]benzenesulfonamide
CID 8845033
N-(2-methylpropyl)-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 142170744
tert-butyl 4-[2-(4-chlorophenyl)-2-[[3-nitro-4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate
CID 170764873
4-methoxy-N-[(1S)-2-morpholin-4-yl-1-phenylethyl]benzenesulfonamide
CID 8844917

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide?
The IUPAC name of N-[1-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide (CID 164862395) is N-[1-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide?
The canonical SMILES for N-[1-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide is CN1CCN(CC(NS(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[1-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide?
The InChIKey is KTVRBSZWIZEDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF3N3O3S/c1-32-14-16-33(17-15-32)18-25(19-2-6-21(27)7-3-19)31-37(34,35)24-12-10-23(11-13-24)36-22-8-4-20(5-9-22)26(28,29)30/h2-13,25,31H,14-18H2,1H3.
What are the key properties of N-[1-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide?
N-[1-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide has a molecular weight of 554.03 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide is sourced from PubChem (CID 164862395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).