2-chloro-N-[2-[(1-ethanimidoylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride

C21H24Cl2F3N3O3S — CID 18474291

IUPAC2-chloro-N-[2-[(1-ethanimidoylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride
SMILESCl.[H]/N=C(\C)N1CCC(COc2ccc(C(F)(F)F)cc2NS(=O)(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C21H23ClF3N3O3S.ClH/c1-14(26)28-10-8-15(9-11-28)13-31-19-7-6-16(21(23,24)25)12-18(19)27-32(29,30)20-5-3-2-4-17(20)22;/h2-7,12,15,26-27H,8-11,13H2,1H3;1H/b26-14+;
InChIKeyUXIINWDLWUNQSO-BCUBJXSGSA-N
MW526.41 g/mol
LogP5.67
Rot. Bonds6

About 2-chloro-N-[2-[(1-ethanimidoylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride

2-chloro-N-[2-[(1-ethanimidoylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride (PubChem CID 18474291) has the molecular formula C21H24Cl2F3N3O3S and a molecular weight of 526.41 g/mol. Its IUPAC name is 2-chloro-N-[2-[(1-ethanimidoylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name2-chloro-N-[2-[(1-ethanimidoylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride
PubChem CID18474291
Molecular FormulaC21H24Cl2F3N3O3S
Molecular Weight526.41 g/mol
Exact Mass525.09
IUPAC Name2-chloro-N-[2-[(1-ethanimidoylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride
SMILESCl.[H]/N=C(\C)N1CCC(COc2ccc(C(F)(F)F)cc2NS(=O)(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C21H23ClF3N3O3S.ClH/c1-14(26)28-10-8-15(9-11-28)13-31-19-7-6-16(21(23,24)25)12-18(19)27-32(29,30)20-5-3-2-4-17(20)22;/h2-7,12,15,26-27H,8-11,13H2,1H3;1H/b26-14+;
InChIKeyUXIINWDLWUNQSO-BCUBJXSGSA-N
XLogP5.67
TPSA82.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.41
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[(1-ethanimidoylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride?
The IUPAC name of 2-chloro-N-[2-[(1-ethanimidoylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride (CID 18474291) is 2-chloro-N-[2-[(1-ethanimidoylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 2-chloro-N-[2-[(1-ethanimidoylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 2-chloro-N-[2-[(1-ethanimidoylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride is Cl.[H]/N=C(\C)N1CCC(COc2ccc(C(F)(F)F)cc2NS(=O)(=O)c2ccccc2Cl)CC1.
What is the InChIKey of 2-chloro-N-[2-[(1-ethanimidoylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride?
The InChIKey is UXIINWDLWUNQSO-BCUBJXSGSA-N. The full InChI is InChI=1S/C21H23ClF3N3O3S.ClH/c1-14(26)28-10-8-15(9-11-28)13-31-19-7-6-16(21(23,24)25)12-18(19)27-32(29,30)20-5-3-2-4-17(20)22;/h2-7,12,15,26-27H,8-11,13H2,1H3;1H/b26-14+;.
What are the key properties of 2-chloro-N-[2-[(1-ethanimidoylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride?
2-chloro-N-[2-[(1-ethanimidoylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride has a molecular weight of 526.41 g/mol, XLogP of 5.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[(1-ethanimidoylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 18474291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).