4-[3-[[4-(difluoromethoxy)phenyl]sulfonylamino]-3-methyl-2-oxobutyl]adamantane-1-carboxamide

C23H30F2N2O5S — CID 158714208

IUPAC4-[3-[[4-(difluoromethoxy)phenyl]sulfonylamino]-3-methyl-2-oxobutyl]adamantane-1-carboxamide
SMILESCC(C)(NS(=O)(=O)c1ccc(OC(F)F)cc1)C(=O)CC1C2CC3CC1CC(C(N)=O)(C3)C2
InChIInChI=1S/C23H30F2N2O5S/c1-22(2,27-33(30,31)17-5-3-16(4-6-17)32-21(24)25)19(28)9-18-14-7-13-8-15(18)12-23(10-13,11-14)20(26)29/h3-6,13-15,18,21,27H,7-12H2,1-2H3,(H2,26,29)
InChIKeyIJCLKFZNYSNIMZ-UHFFFAOYSA-N
MW484.57 g/mol
LogP3.23
Rot. Bonds9

About 4-[3-[[4-(difluoromethoxy)phenyl]sulfonylamino]-3-methyl-2-oxobutyl]adamantane-1-carboxamide

4-[3-[[4-(difluoromethoxy)phenyl]sulfonylamino]-3-methyl-2-oxobutyl]adamantane-1-carboxamide (PubChem CID 158714208) has the molecular formula C23H30F2N2O5S and a molecular weight of 484.57 g/mol. Its IUPAC name is 4-[3-[[4-(difluoromethoxy)phenyl]sulfonylamino]-3-methyl-2-oxobutyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[3-[[4-(difluoromethoxy)phenyl]sulfonylamino]-3-methyl-2-oxobutyl]adamantane-1-carboxamide
PubChem CID158714208
Molecular FormulaC23H30F2N2O5S
Molecular Weight484.57 g/mol
Exact Mass484.18
IUPAC Name4-[3-[[4-(difluoromethoxy)phenyl]sulfonylamino]-3-methyl-2-oxobutyl]adamantane-1-carboxamide
SMILESCC(C)(NS(=O)(=O)c1ccc(OC(F)F)cc1)C(=O)CC1C2CC3CC1CC(C(N)=O)(C3)C2
InChIInChI=1S/C23H30F2N2O5S/c1-22(2,27-33(30,31)17-5-3-16(4-6-17)32-21(24)25)19(28)9-18-14-7-13-8-15(18)12-23(10-13,11-14)20(26)29/h3-6,13-15,18,21,27H,7-12H2,1-2H3,(H2,26,29)
InChIKeyIJCLKFZNYSNIMZ-UHFFFAOYSA-N
XLogP3.23
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-(difluoromethoxy)phenyl]sulfonylamino]-3-methyl-2-oxobutyl]adamantane-1-carboxamide?
The IUPAC name of 4-[3-[[4-(difluoromethoxy)phenyl]sulfonylamino]-3-methyl-2-oxobutyl]adamantane-1-carboxamide (CID 158714208) is 4-[3-[[4-(difluoromethoxy)phenyl]sulfonylamino]-3-methyl-2-oxobutyl]adamantane-1-carboxamide.
What is the SMILES notation for 4-[3-[[4-(difluoromethoxy)phenyl]sulfonylamino]-3-methyl-2-oxobutyl]adamantane-1-carboxamide?
The canonical SMILES for 4-[3-[[4-(difluoromethoxy)phenyl]sulfonylamino]-3-methyl-2-oxobutyl]adamantane-1-carboxamide is CC(C)(NS(=O)(=O)c1ccc(OC(F)F)cc1)C(=O)CC1C2CC3CC1CC(C(N)=O)(C3)C2.
What is the InChIKey of 4-[3-[[4-(difluoromethoxy)phenyl]sulfonylamino]-3-methyl-2-oxobutyl]adamantane-1-carboxamide?
The InChIKey is IJCLKFZNYSNIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N2O5S/c1-22(2,27-33(30,31)17-5-3-16(4-6-17)32-21(24)25)19(28)9-18-14-7-13-8-15(18)12-23(10-13,11-14)20(26)29/h3-6,13-15,18,21,27H,7-12H2,1-2H3,(H2,26,29).
What are the key properties of 4-[3-[[4-(difluoromethoxy)phenyl]sulfonylamino]-3-methyl-2-oxobutyl]adamantane-1-carboxamide?
4-[3-[[4-(difluoromethoxy)phenyl]sulfonylamino]-3-methyl-2-oxobutyl]adamantane-1-carboxamide has a molecular weight of 484.57 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-(difluoromethoxy)phenyl]sulfonylamino]-3-methyl-2-oxobutyl]adamantane-1-carboxamide is sourced from PubChem (CID 158714208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).