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

C23H28ClFN2O4S — CID 146715434

IUPAC4-[2-[1-[(3-chloro-2-fluorophenyl)sulfonylamino]cyclobutyl]-2-oxoethyl]adamantane-1-carboxamide
SMILESNC(=O)C12CC3CC(C1)C(CC(=O)C1(NS(=O)(=O)c4cccc(Cl)c4F)CCC1)C(C3)C2
InChIInChI=1S/C23H28ClFN2O4S/c24-17-3-1-4-18(20(17)25)32(30,31)27-23(5-2-6-23)19(28)9-16-14-7-13-8-15(16)12-22(10-13,11-14)21(26)29/h1,3-4,13-16,27H,2,5-12H2,(H2,26,29)
InChIKeyRDHXQHNAKOZOMP-UHFFFAOYSA-N
MW483.01 g/mol
LogP3.57
Rot. Bonds7

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

4-[2-[1-[(3-chloro-2-fluorophenyl)sulfonylamino]cyclobutyl]-2-oxoethyl]adamantane-1-carboxamide (PubChem CID 146715434) has the molecular formula C23H28ClFN2O4S and a molecular weight of 483.01 g/mol. Its IUPAC name is 4-[2-[1-[(3-chloro-2-fluorophenyl)sulfonylamino]cyclobutyl]-2-oxoethyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[2-[1-[(3-chloro-2-fluorophenyl)sulfonylamino]cyclobutyl]-2-oxoethyl]adamantane-1-carboxamide
PubChem CID146715434
Molecular FormulaC23H28ClFN2O4S
Molecular Weight483.01 g/mol
Exact Mass482.14
IUPAC Name4-[2-[1-[(3-chloro-2-fluorophenyl)sulfonylamino]cyclobutyl]-2-oxoethyl]adamantane-1-carboxamide
SMILESNC(=O)C12CC3CC(C1)C(CC(=O)C1(NS(=O)(=O)c4cccc(Cl)c4F)CCC1)C(C3)C2
InChIInChI=1S/C23H28ClFN2O4S/c24-17-3-1-4-18(20(17)25)32(30,31)27-23(5-2-6-23)19(28)9-16-14-7-13-8-15(16)12-22(10-13,11-14)21(26)29/h1,3-4,13-16,27H,2,5-12H2,(H2,26,29)
InChIKeyRDHXQHNAKOZOMP-UHFFFAOYSA-N
XLogP3.57
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.01
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[(3-chloro-2-fluorophenyl)sulfonylamino]cyclobutyl]-2-oxoethyl]adamantane-1-carboxamide?
The IUPAC name of 4-[2-[1-[(3-chloro-2-fluorophenyl)sulfonylamino]cyclobutyl]-2-oxoethyl]adamantane-1-carboxamide (CID 146715434) is 4-[2-[1-[(3-chloro-2-fluorophenyl)sulfonylamino]cyclobutyl]-2-oxoethyl]adamantane-1-carboxamide.
What is the SMILES notation for 4-[2-[1-[(3-chloro-2-fluorophenyl)sulfonylamino]cyclobutyl]-2-oxoethyl]adamantane-1-carboxamide?
The canonical SMILES for 4-[2-[1-[(3-chloro-2-fluorophenyl)sulfonylamino]cyclobutyl]-2-oxoethyl]adamantane-1-carboxamide is NC(=O)C12CC3CC(C1)C(CC(=O)C1(NS(=O)(=O)c4cccc(Cl)c4F)CCC1)C(C3)C2.
What is the InChIKey of 4-[2-[1-[(3-chloro-2-fluorophenyl)sulfonylamino]cyclobutyl]-2-oxoethyl]adamantane-1-carboxamide?
The InChIKey is RDHXQHNAKOZOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClFN2O4S/c24-17-3-1-4-18(20(17)25)32(30,31)27-23(5-2-6-23)19(28)9-16-14-7-13-8-15(16)12-22(10-13,11-14)21(26)29/h1,3-4,13-16,27H,2,5-12H2,(H2,26,29).
What are the key properties of 4-[2-[1-[(3-chloro-2-fluorophenyl)sulfonylamino]cyclobutyl]-2-oxoethyl]adamantane-1-carboxamide?
4-[2-[1-[(3-chloro-2-fluorophenyl)sulfonylamino]cyclobutyl]-2-oxoethyl]adamantane-1-carboxamide has a molecular weight of 483.01 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[(3-chloro-2-fluorophenyl)sulfonylamino]cyclobutyl]-2-oxoethyl]adamantane-1-carboxamide is sourced from PubChem (CID 146715434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).