(5S,7R)-N-[3-(diethylsulfamoyl)phenyl]-3-(4-methylphenyl)adamantane-1-carboxamide

C28H36N2O3S — CID 26857417

IUPAC(5S,7R)-N-[3-(diethylsulfamoyl)phenyl]-3-(4-methylphenyl)adamantane-1-carboxamide
SMILESCCN(CC)S(=O)(=O)c1cccc(NC(=O)C23C[C@H]4C[C@@H](C2)CC(c2ccc(C)cc2)(C4)C3)c1
InChIInChI=1S/C28H36N2O3S/c1-4-30(5-2)34(32,33)25-8-6-7-24(14-25)29-26(31)28-17-21-13-22(18-28)16-27(15-21,19-28)23-11-9-20(3)10-12-23/h6-12,14,21-22H,4-5,13,15-19H2,1-3H3,(H,29,31)/t21-,22+,27?,28?
InChIKeyCAHOWNPGUUDXQL-LDCALFFHSA-N
MW480.67 g/mol
LogP5.50
Rot. Bonds7

About (5S,7R)-N-[3-(diethylsulfamoyl)phenyl]-3-(4-methylphenyl)adamantane-1-carboxamide

(5S,7R)-N-[3-(diethylsulfamoyl)phenyl]-3-(4-methylphenyl)adamantane-1-carboxamide (PubChem CID 26857417) has the molecular formula C28H36N2O3S and a molecular weight of 480.67 g/mol. Its IUPAC name is (5S,7R)-N-[3-(diethylsulfamoyl)phenyl]-3-(4-methylphenyl)adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7R)-N-[3-(diethylsulfamoyl)phenyl]-3-(4-methylphenyl)adamantane-1-carboxamide
PubChem CID26857417
Molecular FormulaC28H36N2O3S
Molecular Weight480.67 g/mol
Exact Mass480.24
IUPAC Name(5S,7R)-N-[3-(diethylsulfamoyl)phenyl]-3-(4-methylphenyl)adamantane-1-carboxamide
SMILESCCN(CC)S(=O)(=O)c1cccc(NC(=O)C23C[C@H]4C[C@@H](C2)CC(c2ccc(C)cc2)(C4)C3)c1
InChIInChI=1S/C28H36N2O3S/c1-4-30(5-2)34(32,33)25-8-6-7-24(14-25)29-26(31)28-17-21-13-22(18-28)16-27(15-21,19-28)23-11-9-20(3)10-12-23/h6-12,14,21-22H,4-5,13,15-19H2,1-3H3,(H,29,31)/t21-,22+,27?,28?
InChIKeyCAHOWNPGUUDXQL-LDCALFFHSA-N
XLogP5.50
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.67
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S,7R)-N-[3-(diethylsulfamoyl)phenyl]-3-(4-methylphenyl)adamantane-1-carboxamide?
The IUPAC name of (5S,7R)-N-[3-(diethylsulfamoyl)phenyl]-3-(4-methylphenyl)adamantane-1-carboxamide (CID 26857417) is (5S,7R)-N-[3-(diethylsulfamoyl)phenyl]-3-(4-methylphenyl)adamantane-1-carboxamide.
What is the SMILES notation for (5S,7R)-N-[3-(diethylsulfamoyl)phenyl]-3-(4-methylphenyl)adamantane-1-carboxamide?
The canonical SMILES for (5S,7R)-N-[3-(diethylsulfamoyl)phenyl]-3-(4-methylphenyl)adamantane-1-carboxamide is CCN(CC)S(=O)(=O)c1cccc(NC(=O)C23C[C@H]4C[C@@H](C2)CC(c2ccc(C)cc2)(C4)C3)c1.
What is the InChIKey of (5S,7R)-N-[3-(diethylsulfamoyl)phenyl]-3-(4-methylphenyl)adamantane-1-carboxamide?
The InChIKey is CAHOWNPGUUDXQL-LDCALFFHSA-N. The full InChI is InChI=1S/C28H36N2O3S/c1-4-30(5-2)34(32,33)25-8-6-7-24(14-25)29-26(31)28-17-21-13-22(18-28)16-27(15-21,19-28)23-11-9-20(3)10-12-23/h6-12,14,21-22H,4-5,13,15-19H2,1-3H3,(H,29,31)/t21-,22+,27?,28?.
What are the key properties of (5S,7R)-N-[3-(diethylsulfamoyl)phenyl]-3-(4-methylphenyl)adamantane-1-carboxamide?
(5S,7R)-N-[3-(diethylsulfamoyl)phenyl]-3-(4-methylphenyl)adamantane-1-carboxamide has a molecular weight of 480.67 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-N-[3-(diethylsulfamoyl)phenyl]-3-(4-methylphenyl)adamantane-1-carboxamide is sourced from PubChem (CID 26857417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).