N-[2-(4-chlorophenyl)-1-(2,4-dichlorocyclohexa-2,4-dien-1-yl)piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide

C24H22Cl3F3N2O3S — CID 89343734

IUPACN-[2-(4-chlorophenyl)-1-(2,4-dichlorocyclohexa-2,4-dien-1-yl)piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NC1CCN(C2CC=C(Cl)C=C2Cl)C(c2ccc(Cl)cc2)C1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H22Cl3F3N2O3S/c25-16-3-1-15(2-4-16)23-14-18(11-12-32(23)22-10-5-17(26)13-21(22)27)31-36(33,34)20-8-6-19(7-9-20)35-24(28,29)30/h1-9,13,18,22-23,31H,10-12,14H2
InChIKeySDCNLBFWPQYMKZ-UHFFFAOYSA-N
MW581.87 g/mol
LogP6.74
Rot. Bonds6

About N-[2-(4-chlorophenyl)-1-(2,4-dichlorocyclohexa-2,4-dien-1-yl)piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide

N-[2-(4-chlorophenyl)-1-(2,4-dichlorocyclohexa-2,4-dien-1-yl)piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 89343734) has the molecular formula C24H22Cl3F3N2O3S and a molecular weight of 581.87 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)-1-(2,4-dichlorocyclohexa-2,4-dien-1-yl)piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)-1-(2,4-dichlorocyclohexa-2,4-dien-1-yl)piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID89343734
Molecular FormulaC24H22Cl3F3N2O3S
Molecular Weight581.87 g/mol
Exact Mass580.04
IUPAC NameN-[2-(4-chlorophenyl)-1-(2,4-dichlorocyclohexa-2,4-dien-1-yl)piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NC1CCN(C2CC=C(Cl)C=C2Cl)C(c2ccc(Cl)cc2)C1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H22Cl3F3N2O3S/c25-16-3-1-15(2-4-16)23-14-18(11-12-32(23)22-10-5-17(26)13-21(22)27)31-36(33,34)20-8-6-19(7-9-20)35-24(28,29)30/h1-9,13,18,22-23,31H,10-12,14H2
InChIKeySDCNLBFWPQYMKZ-UHFFFAOYSA-N
XLogP6.74
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.87
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)-1-(2,4-dichlorocyclohexa-2,4-dien-1-yl)piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[2-(4-chlorophenyl)-1-(2,4-dichlorocyclohexa-2,4-dien-1-yl)piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide (CID 89343734) is N-[2-(4-chlorophenyl)-1-(2,4-dichlorocyclohexa-2,4-dien-1-yl)piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)-1-(2,4-dichlorocyclohexa-2,4-dien-1-yl)piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[2-(4-chlorophenyl)-1-(2,4-dichlorocyclohexa-2,4-dien-1-yl)piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(NC1CCN(C2CC=C(Cl)C=C2Cl)C(c2ccc(Cl)cc2)C1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)-1-(2,4-dichlorocyclohexa-2,4-dien-1-yl)piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is SDCNLBFWPQYMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl3F3N2O3S/c25-16-3-1-15(2-4-16)23-14-18(11-12-32(23)22-10-5-17(26)13-21(22)27)31-36(33,34)20-8-6-19(7-9-20)35-24(28,29)30/h1-9,13,18,22-23,31H,10-12,14H2.
What are the key properties of N-[2-(4-chlorophenyl)-1-(2,4-dichlorocyclohexa-2,4-dien-1-yl)piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[2-(4-chlorophenyl)-1-(2,4-dichlorocyclohexa-2,4-dien-1-yl)piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 581.87 g/mol, XLogP of 6.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)-1-(2,4-dichlorocyclohexa-2,4-dien-1-yl)piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 89343734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).