4-[2-[3-[(2-fluorophenyl)sulfonylamino]phenyl]-2-oxoethyl]adamantane-1-carboxamide

C25H27FN2O4S — CID 157348119

IUPAC4-[2-[3-[(2-fluorophenyl)sulfonylamino]phenyl]-2-oxoethyl]adamantane-1-carboxamide
SMILESNC(=O)C12CC3CC(C1)C(CC(=O)c1cccc(NS(=O)(=O)c4ccccc4F)c1)C(C3)C2
InChIInChI=1S/C25H27FN2O4S/c26-21-6-1-2-7-23(21)33(31,32)28-19-5-3-4-16(10-19)22(29)11-20-17-8-15-9-18(20)14-25(12-15,13-17)24(27)30/h1-7,10,15,17-18,20,28H,8-9,11-14H2,(H2,27,30)
InChIKeyBHFFIDQZALHDBB-UHFFFAOYSA-N
MW470.57 g/mol
LogP4.13
Rot. Bonds7

About 4-[2-[3-[(2-fluorophenyl)sulfonylamino]phenyl]-2-oxoethyl]adamantane-1-carboxamide

4-[2-[3-[(2-fluorophenyl)sulfonylamino]phenyl]-2-oxoethyl]adamantane-1-carboxamide (PubChem CID 157348119) has the molecular formula C25H27FN2O4S and a molecular weight of 470.57 g/mol. Its IUPAC name is 4-[2-[3-[(2-fluorophenyl)sulfonylamino]phenyl]-2-oxoethyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[2-[3-[(2-fluorophenyl)sulfonylamino]phenyl]-2-oxoethyl]adamantane-1-carboxamide
PubChem CID157348119
Molecular FormulaC25H27FN2O4S
Molecular Weight470.57 g/mol
Exact Mass470.17
IUPAC Name4-[2-[3-[(2-fluorophenyl)sulfonylamino]phenyl]-2-oxoethyl]adamantane-1-carboxamide
SMILESNC(=O)C12CC3CC(C1)C(CC(=O)c1cccc(NS(=O)(=O)c4ccccc4F)c1)C(C3)C2
InChIInChI=1S/C25H27FN2O4S/c26-21-6-1-2-7-23(21)33(31,32)28-19-5-3-4-16(10-19)22(29)11-20-17-8-15-9-18(20)14-25(12-15,13-17)24(27)30/h1-7,10,15,17-18,20,28H,8-9,11-14H2,(H2,27,30)
InChIKeyBHFFIDQZALHDBB-UHFFFAOYSA-N
XLogP4.13
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[(2-fluorophenyl)sulfonylamino]phenyl]-2-oxoethyl]adamantane-1-carboxamide?
The IUPAC name of 4-[2-[3-[(2-fluorophenyl)sulfonylamino]phenyl]-2-oxoethyl]adamantane-1-carboxamide (CID 157348119) is 4-[2-[3-[(2-fluorophenyl)sulfonylamino]phenyl]-2-oxoethyl]adamantane-1-carboxamide.
What is the SMILES notation for 4-[2-[3-[(2-fluorophenyl)sulfonylamino]phenyl]-2-oxoethyl]adamantane-1-carboxamide?
The canonical SMILES for 4-[2-[3-[(2-fluorophenyl)sulfonylamino]phenyl]-2-oxoethyl]adamantane-1-carboxamide is NC(=O)C12CC3CC(C1)C(CC(=O)c1cccc(NS(=O)(=O)c4ccccc4F)c1)C(C3)C2.
What is the InChIKey of 4-[2-[3-[(2-fluorophenyl)sulfonylamino]phenyl]-2-oxoethyl]adamantane-1-carboxamide?
The InChIKey is BHFFIDQZALHDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O4S/c26-21-6-1-2-7-23(21)33(31,32)28-19-5-3-4-16(10-19)22(29)11-20-17-8-15-9-18(20)14-25(12-15,13-17)24(27)30/h1-7,10,15,17-18,20,28H,8-9,11-14H2,(H2,27,30).
What are the key properties of 4-[2-[3-[(2-fluorophenyl)sulfonylamino]phenyl]-2-oxoethyl]adamantane-1-carboxamide?
4-[2-[3-[(2-fluorophenyl)sulfonylamino]phenyl]-2-oxoethyl]adamantane-1-carboxamide has a molecular weight of 470.57 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[(2-fluorophenyl)sulfonylamino]phenyl]-2-oxoethyl]adamantane-1-carboxamide is sourced from PubChem (CID 157348119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).