4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-ethylpiperidine-1-sulfonamide

C16H21ClF2N4O3S — CID 134373441

IUPAC4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-ethylpiperidine-1-sulfonamide
SMILESCCNS(=O)(=O)N1CCC(C(F)(F)C(O)c2cc(Cl)cc3cn[nH]c23)CC1
InChIInChI=1S/C16H21ClF2N4O3S/c1-2-21-27(25,26)23-5-3-11(4-6-23)16(18,19)15(24)13-8-12(17)7-10-9-20-22-14(10)13/h7-9,11,15,21,24H,2-6H2,1H3,(H,20,22)
InChIKeyIBWCDZLLTASUQT-UHFFFAOYSA-N
MW422.89 g/mol
LogP2.45
Rot. Bonds6

About 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-ethylpiperidine-1-sulfonamide

4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-ethylpiperidine-1-sulfonamide (PubChem CID 134373441) has the molecular formula C16H21ClF2N4O3S and a molecular weight of 422.89 g/mol. Its IUPAC name is 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-ethylpiperidine-1-sulfonamide.

Molecular Properties

Compound Name4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-ethylpiperidine-1-sulfonamide
PubChem CID134373441
Molecular FormulaC16H21ClF2N4O3S
Molecular Weight422.89 g/mol
Exact Mass422.10
IUPAC Name4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-ethylpiperidine-1-sulfonamide
SMILESCCNS(=O)(=O)N1CCC(C(F)(F)C(O)c2cc(Cl)cc3cn[nH]c23)CC1
InChIInChI=1S/C16H21ClF2N4O3S/c1-2-21-27(25,26)23-5-3-11(4-6-23)16(18,19)15(24)13-8-12(17)7-10-9-20-22-14(10)13/h7-9,11,15,21,24H,2-6H2,1H3,(H,20,22)
InChIKeyIBWCDZLLTASUQT-UHFFFAOYSA-N
XLogP2.45
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.89
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-ethylpiperidine-1-sulfonamide?
The IUPAC name of 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-ethylpiperidine-1-sulfonamide (CID 134373441) is 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-ethylpiperidine-1-sulfonamide.
What is the SMILES notation for 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-ethylpiperidine-1-sulfonamide?
The canonical SMILES for 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-ethylpiperidine-1-sulfonamide is CCNS(=O)(=O)N1CCC(C(F)(F)C(O)c2cc(Cl)cc3cn[nH]c23)CC1.
What is the InChIKey of 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-ethylpiperidine-1-sulfonamide?
The InChIKey is IBWCDZLLTASUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClF2N4O3S/c1-2-21-27(25,26)23-5-3-11(4-6-23)16(18,19)15(24)13-8-12(17)7-10-9-20-22-14(10)13/h7-9,11,15,21,24H,2-6H2,1H3,(H,20,22).
What are the key properties of 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-ethylpiperidine-1-sulfonamide?
4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-ethylpiperidine-1-sulfonamide has a molecular weight of 422.89 g/mol, XLogP of 2.45, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-ethylpiperidine-1-sulfonamide is sourced from PubChem (CID 134373441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).