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

C26H26Cl2F3N3O3S — CID 164862158

IUPACN-[(1S)-1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide
SMILESCN1CCN(C[C@@H](NS(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C26H26Cl2F3N3O3S/c1-33-12-14-34(15-13-33)17-25(18-2-11-23(27)24(28)16-18)32-38(35,36)22-9-7-21(8-10-22)37-20-5-3-19(4-6-20)26(29,30)31/h2-11,16,25,32H,12-15,17H2,1H3/t25-/m1/s1
InChIKeyAQUVPVFQUPHQFP-RUZDIDTESA-N
MW588.48 g/mol
LogP6.07
Rot. Bonds8

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

N-[(1S)-1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide (PubChem CID 164862158) has the molecular formula C26H26Cl2F3N3O3S and a molecular weight of 588.48 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide
PubChem CID164862158
Molecular FormulaC26H26Cl2F3N3O3S
Molecular Weight588.48 g/mol
Exact Mass587.10
IUPAC NameN-[(1S)-1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide
SMILESCN1CCN(C[C@@H](NS(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C26H26Cl2F3N3O3S/c1-33-12-14-34(15-13-33)17-25(18-2-11-23(27)24(28)16-18)32-38(35,36)22-9-7-21(8-10-22)37-20-5-3-19(4-6-20)26(29,30)31/h2-11,16,25,32H,12-15,17H2,1H3/t25-/m1/s1
InChIKeyAQUVPVFQUPHQFP-RUZDIDTESA-N
XLogP6.07
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.48
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide?
The IUPAC name of N-[(1S)-1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide (CID 164862158) is N-[(1S)-1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide.
What is the SMILES notation for N-[(1S)-1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide?
The canonical SMILES for N-[(1S)-1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide is CN1CCN(C[C@@H](NS(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)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-[4-(trifluoromethyl)phenoxy]benzenesulfonamide?
The InChIKey is AQUVPVFQUPHQFP-RUZDIDTESA-N. The full InChI is InChI=1S/C26H26Cl2F3N3O3S/c1-33-12-14-34(15-13-33)17-25(18-2-11-23(27)24(28)16-18)32-38(35,36)22-9-7-21(8-10-22)37-20-5-3-19(4-6-20)26(29,30)31/h2-11,16,25,32H,12-15,17H2,1H3/t25-/m1/s1.
What are the key properties of N-[(1S)-1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide?
N-[(1S)-1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide has a molecular weight of 588.48 g/mol, XLogP of 6.07, 8 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-[4-(trifluoromethyl)phenoxy]benzenesulfonamide is sourced from PubChem (CID 164862158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).