2-chloro-N-[3-[(1-methanehydrazonoylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride

C20H23Cl2F3N4O3S — CID 70142405

IUPAC2-chloro-N-[3-[(1-methanehydrazonoylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride
SMILESCl.NN=CN1CCC(COc2cc(NS(=O)(=O)c3ccccc3Cl)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H22ClF3N4O3S.ClH/c21-18-3-1-2-4-19(18)32(29,30)27-16-9-15(20(22,23)24)10-17(11-16)31-12-14-5-7-28(8-6-14)13-26-25;/h1-4,9-11,13-14,27H,5-8,12,25H2;1H
InChIKeyVAZQPFAVDVTBEL-UHFFFAOYSA-N
MW527.40 g/mol
LogP4.57
Rot. Bonds7

About 2-chloro-N-[3-[(1-methanehydrazonoylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride

2-chloro-N-[3-[(1-methanehydrazonoylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride (PubChem CID 70142405) has the molecular formula C20H23Cl2F3N4O3S and a molecular weight of 527.40 g/mol. Its IUPAC name is 2-chloro-N-[3-[(1-methanehydrazonoylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name2-chloro-N-[3-[(1-methanehydrazonoylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride
PubChem CID70142405
Molecular FormulaC20H23Cl2F3N4O3S
Molecular Weight527.40 g/mol
Exact Mass526.08
IUPAC Name2-chloro-N-[3-[(1-methanehydrazonoylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride
SMILESCl.NN=CN1CCC(COc2cc(NS(=O)(=O)c3ccccc3Cl)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H22ClF3N4O3S.ClH/c21-18-3-1-2-4-19(18)32(29,30)27-16-9-15(20(22,23)24)10-17(11-16)31-12-14-5-7-28(8-6-14)13-26-25;/h1-4,9-11,13-14,27H,5-8,12,25H2;1H
InChIKeyVAZQPFAVDVTBEL-UHFFFAOYSA-N
XLogP4.57
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.40
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[(1-methanehydrazonoylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride?
The IUPAC name of 2-chloro-N-[3-[(1-methanehydrazonoylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride (CID 70142405) is 2-chloro-N-[3-[(1-methanehydrazonoylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 2-chloro-N-[3-[(1-methanehydrazonoylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 2-chloro-N-[3-[(1-methanehydrazonoylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride is Cl.NN=CN1CCC(COc2cc(NS(=O)(=O)c3ccccc3Cl)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-chloro-N-[3-[(1-methanehydrazonoylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride?
The InChIKey is VAZQPFAVDVTBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N4O3S.ClH/c21-18-3-1-2-4-19(18)32(29,30)27-16-9-15(20(22,23)24)10-17(11-16)31-12-14-5-7-28(8-6-14)13-26-25;/h1-4,9-11,13-14,27H,5-8,12,25H2;1H.
What are the key properties of 2-chloro-N-[3-[(1-methanehydrazonoylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride?
2-chloro-N-[3-[(1-methanehydrazonoylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride has a molecular weight of 527.40 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[(1-methanehydrazonoylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 70142405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).