4-[3-[(2,5-difluorophenyl)sulfonylamino]-3-methyl-2-oxobutyl]adamantane-1-carboxamide

C22H28F2N2O4S — CID 147894696

IUPAC4-[3-[(2,5-difluorophenyl)sulfonylamino]-3-methyl-2-oxobutyl]adamantane-1-carboxamide
SMILESCC(C)(NS(=O)(=O)c1cc(F)ccc1F)C(=O)CC1C2CC3CC1CC(C(N)=O)(C3)C2
InChIInChI=1S/C22H28F2N2O4S/c1-21(2,26-31(29,30)18-7-15(23)3-4-17(18)24)19(27)8-16-13-5-12-6-14(16)11-22(9-12,10-13)20(25)28/h3-4,7,12-14,16,26H,5-6,8-11H2,1-2H3,(H2,25,28)
InChIKeyIDBJOCFLNJKEHQ-UHFFFAOYSA-N
MW454.54 g/mol
LogP2.91
Rot. Bonds7

About 4-[3-[(2,5-difluorophenyl)sulfonylamino]-3-methyl-2-oxobutyl]adamantane-1-carboxamide

4-[3-[(2,5-difluorophenyl)sulfonylamino]-3-methyl-2-oxobutyl]adamantane-1-carboxamide (PubChem CID 147894696) has the molecular formula C22H28F2N2O4S and a molecular weight of 454.54 g/mol. Its IUPAC name is 4-[3-[(2,5-difluorophenyl)sulfonylamino]-3-methyl-2-oxobutyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[3-[(2,5-difluorophenyl)sulfonylamino]-3-methyl-2-oxobutyl]adamantane-1-carboxamide
PubChem CID147894696
Molecular FormulaC22H28F2N2O4S
Molecular Weight454.54 g/mol
Exact Mass454.17
IUPAC Name4-[3-[(2,5-difluorophenyl)sulfonylamino]-3-methyl-2-oxobutyl]adamantane-1-carboxamide
SMILESCC(C)(NS(=O)(=O)c1cc(F)ccc1F)C(=O)CC1C2CC3CC1CC(C(N)=O)(C3)C2
InChIInChI=1S/C22H28F2N2O4S/c1-21(2,26-31(29,30)18-7-15(23)3-4-17(18)24)19(27)8-16-13-5-12-6-14(16)11-22(9-12,10-13)20(25)28/h3-4,7,12-14,16,26H,5-6,8-11H2,1-2H3,(H2,25,28)
InChIKeyIDBJOCFLNJKEHQ-UHFFFAOYSA-N
XLogP2.91
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2,5-difluorophenyl)sulfonylamino]-3-methyl-2-oxobutyl]adamantane-1-carboxamide?
The IUPAC name of 4-[3-[(2,5-difluorophenyl)sulfonylamino]-3-methyl-2-oxobutyl]adamantane-1-carboxamide (CID 147894696) is 4-[3-[(2,5-difluorophenyl)sulfonylamino]-3-methyl-2-oxobutyl]adamantane-1-carboxamide.
What is the SMILES notation for 4-[3-[(2,5-difluorophenyl)sulfonylamino]-3-methyl-2-oxobutyl]adamantane-1-carboxamide?
The canonical SMILES for 4-[3-[(2,5-difluorophenyl)sulfonylamino]-3-methyl-2-oxobutyl]adamantane-1-carboxamide is CC(C)(NS(=O)(=O)c1cc(F)ccc1F)C(=O)CC1C2CC3CC1CC(C(N)=O)(C3)C2.
What is the InChIKey of 4-[3-[(2,5-difluorophenyl)sulfonylamino]-3-methyl-2-oxobutyl]adamantane-1-carboxamide?
The InChIKey is IDBJOCFLNJKEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N2O4S/c1-21(2,26-31(29,30)18-7-15(23)3-4-17(18)24)19(27)8-16-13-5-12-6-14(16)11-22(9-12,10-13)20(25)28/h3-4,7,12-14,16,26H,5-6,8-11H2,1-2H3,(H2,25,28).
What are the key properties of 4-[3-[(2,5-difluorophenyl)sulfonylamino]-3-methyl-2-oxobutyl]adamantane-1-carboxamide?
4-[3-[(2,5-difluorophenyl)sulfonylamino]-3-methyl-2-oxobutyl]adamantane-1-carboxamide has a molecular weight of 454.54 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2,5-difluorophenyl)sulfonylamino]-3-methyl-2-oxobutyl]adamantane-1-carboxamide is sourced from PubChem (CID 147894696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).