N-[3-(difluoromethyl)-4-fluorophenyl]-5-[(4-hydroxycyclohexyl)methylsulfonyl]-2-methoxybenzamide

C22H24F3NO5S — CID 146797328

IUPACN-[3-(difluoromethyl)-4-fluorophenyl]-5-[(4-hydroxycyclohexyl)methylsulfonyl]-2-methoxybenzamide
SMILESCOc1ccc(S(=O)(=O)CC2CCC(O)CC2)cc1C(=O)Nc1ccc(F)c(C(F)F)c1
InChIInChI=1S/C22H24F3NO5S/c1-31-20-9-7-16(32(29,30)12-13-2-5-15(27)6-3-13)11-18(20)22(28)26-14-4-8-19(23)17(10-14)21(24)25/h4,7-11,13,15,21,27H,2-3,5-6,12H2,1H3,(H,26,28)
InChIKeyRXCUZTQALXLHTI-UHFFFAOYSA-N
MW471.50 g/mol
LogP4.35
Rot. Bonds7

About N-[3-(difluoromethyl)-4-fluorophenyl]-5-[(4-hydroxycyclohexyl)methylsulfonyl]-2-methoxybenzamide

N-[3-(difluoromethyl)-4-fluorophenyl]-5-[(4-hydroxycyclohexyl)methylsulfonyl]-2-methoxybenzamide (PubChem CID 146797328) has the molecular formula C22H24F3NO5S and a molecular weight of 471.50 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-4-fluorophenyl]-5-[(4-hydroxycyclohexyl)methylsulfonyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-4-fluorophenyl]-5-[(4-hydroxycyclohexyl)methylsulfonyl]-2-methoxybenzamide
PubChem CID146797328
Molecular FormulaC22H24F3NO5S
Molecular Weight471.50 g/mol
Exact Mass471.13
IUPAC NameN-[3-(difluoromethyl)-4-fluorophenyl]-5-[(4-hydroxycyclohexyl)methylsulfonyl]-2-methoxybenzamide
SMILESCOc1ccc(S(=O)(=O)CC2CCC(O)CC2)cc1C(=O)Nc1ccc(F)c(C(F)F)c1
InChIInChI=1S/C22H24F3NO5S/c1-31-20-9-7-16(32(29,30)12-13-2-5-15(27)6-3-13)11-18(20)22(28)26-14-4-8-19(23)17(10-14)21(24)25/h4,7-11,13,15,21,27H,2-3,5-6,12H2,1H3,(H,26,28)
InChIKeyRXCUZTQALXLHTI-UHFFFAOYSA-N
XLogP4.35
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-4-fluorophenyl]-5-[(4-hydroxycyclohexyl)methylsulfonyl]-2-methoxybenzamide?
The IUPAC name of N-[3-(difluoromethyl)-4-fluorophenyl]-5-[(4-hydroxycyclohexyl)methylsulfonyl]-2-methoxybenzamide (CID 146797328) is N-[3-(difluoromethyl)-4-fluorophenyl]-5-[(4-hydroxycyclohexyl)methylsulfonyl]-2-methoxybenzamide.
What is the SMILES notation for N-[3-(difluoromethyl)-4-fluorophenyl]-5-[(4-hydroxycyclohexyl)methylsulfonyl]-2-methoxybenzamide?
The canonical SMILES for N-[3-(difluoromethyl)-4-fluorophenyl]-5-[(4-hydroxycyclohexyl)methylsulfonyl]-2-methoxybenzamide is COc1ccc(S(=O)(=O)CC2CCC(O)CC2)cc1C(=O)Nc1ccc(F)c(C(F)F)c1.
What is the InChIKey of N-[3-(difluoromethyl)-4-fluorophenyl]-5-[(4-hydroxycyclohexyl)methylsulfonyl]-2-methoxybenzamide?
The InChIKey is RXCUZTQALXLHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO5S/c1-31-20-9-7-16(32(29,30)12-13-2-5-15(27)6-3-13)11-18(20)22(28)26-14-4-8-19(23)17(10-14)21(24)25/h4,7-11,13,15,21,27H,2-3,5-6,12H2,1H3,(H,26,28).
What are the key properties of N-[3-(difluoromethyl)-4-fluorophenyl]-5-[(4-hydroxycyclohexyl)methylsulfonyl]-2-methoxybenzamide?
N-[3-(difluoromethyl)-4-fluorophenyl]-5-[(4-hydroxycyclohexyl)methylsulfonyl]-2-methoxybenzamide has a molecular weight of 471.50 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-4-fluorophenyl]-5-[(4-hydroxycyclohexyl)methylsulfonyl]-2-methoxybenzamide is sourced from PubChem (CID 146797328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).