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

C20H20F3NO5S — CID 146810079

IUPACN-[3-(difluoromethyl)-4-fluorophenyl]-5-[(3-hydroxycyclobutyl)methylsulfonyl]-2-methoxybenzamide
SMILESCOc1ccc(S(=O)(=O)CC2CC(O)C2)cc1C(=O)Nc1ccc(F)c(C(F)F)c1
InChIInChI=1S/C20H20F3NO5S/c1-29-18-5-3-14(30(27,28)10-11-6-13(25)7-11)9-16(18)20(26)24-12-2-4-17(21)15(8-12)19(22)23/h2-5,8-9,11,13,19,25H,6-7,10H2,1H3,(H,24,26)
InChIKeyRZWPOJOCROQQQI-UHFFFAOYSA-N
MW443.44 g/mol
LogP3.57
Rot. Bonds7

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

N-[3-(difluoromethyl)-4-fluorophenyl]-5-[(3-hydroxycyclobutyl)methylsulfonyl]-2-methoxybenzamide (PubChem CID 146810079) has the molecular formula C20H20F3NO5S and a molecular weight of 443.44 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-4-fluorophenyl]-5-[(3-hydroxycyclobutyl)methylsulfonyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-4-fluorophenyl]-5-[(3-hydroxycyclobutyl)methylsulfonyl]-2-methoxybenzamide
PubChem CID146810079
Molecular FormulaC20H20F3NO5S
Molecular Weight443.44 g/mol
Exact Mass443.10
IUPAC NameN-[3-(difluoromethyl)-4-fluorophenyl]-5-[(3-hydroxycyclobutyl)methylsulfonyl]-2-methoxybenzamide
SMILESCOc1ccc(S(=O)(=O)CC2CC(O)C2)cc1C(=O)Nc1ccc(F)c(C(F)F)c1
InChIInChI=1S/C20H20F3NO5S/c1-29-18-5-3-14(30(27,28)10-11-6-13(25)7-11)9-16(18)20(26)24-12-2-4-17(21)15(8-12)19(22)23/h2-5,8-9,11,13,19,25H,6-7,10H2,1H3,(H,24,26)
InChIKeyRZWPOJOCROQQQI-UHFFFAOYSA-N
XLogP3.57
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 53.57
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-[(3-hydroxycyclobutyl)methylsulfonyl]-2-methoxybenzamide?
The IUPAC name of N-[3-(difluoromethyl)-4-fluorophenyl]-5-[(3-hydroxycyclobutyl)methylsulfonyl]-2-methoxybenzamide (CID 146810079) is N-[3-(difluoromethyl)-4-fluorophenyl]-5-[(3-hydroxycyclobutyl)methylsulfonyl]-2-methoxybenzamide.
What is the SMILES notation for N-[3-(difluoromethyl)-4-fluorophenyl]-5-[(3-hydroxycyclobutyl)methylsulfonyl]-2-methoxybenzamide?
The canonical SMILES for N-[3-(difluoromethyl)-4-fluorophenyl]-5-[(3-hydroxycyclobutyl)methylsulfonyl]-2-methoxybenzamide is COc1ccc(S(=O)(=O)CC2CC(O)C2)cc1C(=O)Nc1ccc(F)c(C(F)F)c1.
What is the InChIKey of N-[3-(difluoromethyl)-4-fluorophenyl]-5-[(3-hydroxycyclobutyl)methylsulfonyl]-2-methoxybenzamide?
The InChIKey is RZWPOJOCROQQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO5S/c1-29-18-5-3-14(30(27,28)10-11-6-13(25)7-11)9-16(18)20(26)24-12-2-4-17(21)15(8-12)19(22)23/h2-5,8-9,11,13,19,25H,6-7,10H2,1H3,(H,24,26).
What are the key properties of N-[3-(difluoromethyl)-4-fluorophenyl]-5-[(3-hydroxycyclobutyl)methylsulfonyl]-2-methoxybenzamide?
N-[3-(difluoromethyl)-4-fluorophenyl]-5-[(3-hydroxycyclobutyl)methylsulfonyl]-2-methoxybenzamide has a molecular weight of 443.44 g/mol, XLogP of 3.57, 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-[(3-hydroxycyclobutyl)methylsulfonyl]-2-methoxybenzamide is sourced from PubChem (CID 146810079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).