4-[3-methyl-2-oxo-3-[(4-propylphenyl)sulfonylamino]butyl]adamantane-1-carboxamide

C25H36N2O4S — CID 158407105

IUPAC4-[3-methyl-2-oxo-3-[(4-propylphenyl)sulfonylamino]butyl]adamantane-1-carboxamide
SMILESCCCc1ccc(S(=O)(=O)NC(C)(C)C(=O)CC2C3CC4CC2CC(C(N)=O)(C4)C3)cc1
InChIInChI=1S/C25H36N2O4S/c1-4-5-16-6-8-20(9-7-16)32(30,31)27-24(2,3)22(28)12-21-18-10-17-11-19(21)15-25(13-17,14-18)23(26)29/h6-9,17-19,21,27H,4-5,10-15H2,1-3H3,(H2,26,29)
InChIKeyJOIBOUJHAZXUFN-UHFFFAOYSA-N
MW460.64 g/mol
LogP3.58
Rot. Bonds9

About 4-[3-methyl-2-oxo-3-[(4-propylphenyl)sulfonylamino]butyl]adamantane-1-carboxamide

4-[3-methyl-2-oxo-3-[(4-propylphenyl)sulfonylamino]butyl]adamantane-1-carboxamide (PubChem CID 158407105) has the molecular formula C25H36N2O4S and a molecular weight of 460.64 g/mol. Its IUPAC name is 4-[3-methyl-2-oxo-3-[(4-propylphenyl)sulfonylamino]butyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[3-methyl-2-oxo-3-[(4-propylphenyl)sulfonylamino]butyl]adamantane-1-carboxamide
PubChem CID158407105
Molecular FormulaC25H36N2O4S
Molecular Weight460.64 g/mol
Exact Mass460.24
IUPAC Name4-[3-methyl-2-oxo-3-[(4-propylphenyl)sulfonylamino]butyl]adamantane-1-carboxamide
SMILESCCCc1ccc(S(=O)(=O)NC(C)(C)C(=O)CC2C3CC4CC2CC(C(N)=O)(C4)C3)cc1
InChIInChI=1S/C25H36N2O4S/c1-4-5-16-6-8-20(9-7-16)32(30,31)27-24(2,3)22(28)12-21-18-10-17-11-19(21)15-25(13-17,14-18)23(26)29/h6-9,17-19,21,27H,4-5,10-15H2,1-3H3,(H2,26,29)
InChIKeyJOIBOUJHAZXUFN-UHFFFAOYSA-N
XLogP3.58
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.64
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-2-oxo-3-[(4-propylphenyl)sulfonylamino]butyl]adamantane-1-carboxamide?
The IUPAC name of 4-[3-methyl-2-oxo-3-[(4-propylphenyl)sulfonylamino]butyl]adamantane-1-carboxamide (CID 158407105) is 4-[3-methyl-2-oxo-3-[(4-propylphenyl)sulfonylamino]butyl]adamantane-1-carboxamide.
What is the SMILES notation for 4-[3-methyl-2-oxo-3-[(4-propylphenyl)sulfonylamino]butyl]adamantane-1-carboxamide?
The canonical SMILES for 4-[3-methyl-2-oxo-3-[(4-propylphenyl)sulfonylamino]butyl]adamantane-1-carboxamide is CCCc1ccc(S(=O)(=O)NC(C)(C)C(=O)CC2C3CC4CC2CC(C(N)=O)(C4)C3)cc1.
What is the InChIKey of 4-[3-methyl-2-oxo-3-[(4-propylphenyl)sulfonylamino]butyl]adamantane-1-carboxamide?
The InChIKey is JOIBOUJHAZXUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O4S/c1-4-5-16-6-8-20(9-7-16)32(30,31)27-24(2,3)22(28)12-21-18-10-17-11-19(21)15-25(13-17,14-18)23(26)29/h6-9,17-19,21,27H,4-5,10-15H2,1-3H3,(H2,26,29).
What are the key properties of 4-[3-methyl-2-oxo-3-[(4-propylphenyl)sulfonylamino]butyl]adamantane-1-carboxamide?
4-[3-methyl-2-oxo-3-[(4-propylphenyl)sulfonylamino]butyl]adamantane-1-carboxamide has a molecular weight of 460.64 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-2-oxo-3-[(4-propylphenyl)sulfonylamino]butyl]adamantane-1-carboxamide is sourced from PubChem (CID 158407105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).