1-[5-chloro-2-(4,4-dimethylpiperidin-1-yl)phenoxy]-N-[(6-fluoro-2-pyridinyl)sulfonyl]cyclopropane-1-carboxamide

C22H25ClFN3O4S — CID 156781997

IUPAC1-[5-chloro-2-(4,4-dimethylpiperidin-1-yl)phenoxy]-N-[(6-fluoro-2-pyridinyl)sulfonyl]cyclopropane-1-carboxamide
SMILESCC1(C)CCN(c2ccc(Cl)cc2OC2(C(=O)NS(=O)(=O)c3cccc(F)n3)CC2)CC1
InChIInChI=1S/C22H25ClFN3O4S/c1-21(2)10-12-27(13-11-21)16-7-6-15(23)14-17(16)31-22(8-9-22)20(28)26-32(29,30)19-5-3-4-18(24)25-19/h3-7,14H,8-13H2,1-2H3,(H,26,28)
InChIKeyMCUJCUNOJDEBDV-UHFFFAOYSA-N
MW481.98 g/mol
LogP3.92
Rot. Bonds6

About 1-[5-chloro-2-(4,4-dimethylpiperidin-1-yl)phenoxy]-N-[(6-fluoro-2-pyridinyl)sulfonyl]cyclopropane-1-carboxamide

1-[5-chloro-2-(4,4-dimethylpiperidin-1-yl)phenoxy]-N-[(6-fluoro-2-pyridinyl)sulfonyl]cyclopropane-1-carboxamide (PubChem CID 156781997) has the molecular formula C22H25ClFN3O4S and a molecular weight of 481.98 g/mol. Its IUPAC name is 1-[5-chloro-2-(4,4-dimethylpiperidin-1-yl)phenoxy]-N-[(6-fluoro-2-pyridinyl)sulfonyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[5-chloro-2-(4,4-dimethylpiperidin-1-yl)phenoxy]-N-[(6-fluoro-2-pyridinyl)sulfonyl]cyclopropane-1-carboxamide
PubChem CID156781997
Molecular FormulaC22H25ClFN3O4S
Molecular Weight481.98 g/mol
Exact Mass481.12
IUPAC Name1-[5-chloro-2-(4,4-dimethylpiperidin-1-yl)phenoxy]-N-[(6-fluoro-2-pyridinyl)sulfonyl]cyclopropane-1-carboxamide
SMILESCC1(C)CCN(c2ccc(Cl)cc2OC2(C(=O)NS(=O)(=O)c3cccc(F)n3)CC2)CC1
InChIInChI=1S/C22H25ClFN3O4S/c1-21(2)10-12-27(13-11-21)16-7-6-15(23)14-17(16)31-22(8-9-22)20(28)26-32(29,30)19-5-3-4-18(24)25-19/h3-7,14H,8-13H2,1-2H3,(H,26,28)
InChIKeyMCUJCUNOJDEBDV-UHFFFAOYSA-N
XLogP3.92
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.98
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(4,4-dimethylpiperidin-1-yl)phenoxy]-N-[(6-fluoro-2-pyridinyl)sulfonyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[5-chloro-2-(4,4-dimethylpiperidin-1-yl)phenoxy]-N-[(6-fluoro-2-pyridinyl)sulfonyl]cyclopropane-1-carboxamide (CID 156781997) is 1-[5-chloro-2-(4,4-dimethylpiperidin-1-yl)phenoxy]-N-[(6-fluoro-2-pyridinyl)sulfonyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[5-chloro-2-(4,4-dimethylpiperidin-1-yl)phenoxy]-N-[(6-fluoro-2-pyridinyl)sulfonyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[5-chloro-2-(4,4-dimethylpiperidin-1-yl)phenoxy]-N-[(6-fluoro-2-pyridinyl)sulfonyl]cyclopropane-1-carboxamide is CC1(C)CCN(c2ccc(Cl)cc2OC2(C(=O)NS(=O)(=O)c3cccc(F)n3)CC2)CC1.
What is the InChIKey of 1-[5-chloro-2-(4,4-dimethylpiperidin-1-yl)phenoxy]-N-[(6-fluoro-2-pyridinyl)sulfonyl]cyclopropane-1-carboxamide?
The InChIKey is MCUJCUNOJDEBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN3O4S/c1-21(2)10-12-27(13-11-21)16-7-6-15(23)14-17(16)31-22(8-9-22)20(28)26-32(29,30)19-5-3-4-18(24)25-19/h3-7,14H,8-13H2,1-2H3,(H,26,28).
What are the key properties of 1-[5-chloro-2-(4,4-dimethylpiperidin-1-yl)phenoxy]-N-[(6-fluoro-2-pyridinyl)sulfonyl]cyclopropane-1-carboxamide?
1-[5-chloro-2-(4,4-dimethylpiperidin-1-yl)phenoxy]-N-[(6-fluoro-2-pyridinyl)sulfonyl]cyclopropane-1-carboxamide has a molecular weight of 481.98 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(4,4-dimethylpiperidin-1-yl)phenoxy]-N-[(6-fluoro-2-pyridinyl)sulfonyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 156781997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).