N-(1-adamantyl)-2-benzylsulfinylpyridine-3-carboxamide

C23H26N2O2S — CID 57230991

IUPACN-(1-adamantyl)-2-benzylsulfinylpyridine-3-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1cccnc1S(=O)Cc1ccccc1
InChIInChI=1S/C23H26N2O2S/c26-21(25-23-12-17-9-18(13-23)11-19(10-17)14-23)20-7-4-8-24-22(20)28(27)15-16-5-2-1-3-6-16/h1-8,17-19H,9-15H2,(H,25,26)
InChIKeyBFUPEHXCLRXUCM-UHFFFAOYSA-N
MW394.54 g/mol
LogP4.09
Rot. Bonds5

About N-(1-adamantyl)-2-benzylsulfinylpyridine-3-carboxamide

N-(1-adamantyl)-2-benzylsulfinylpyridine-3-carboxamide (PubChem CID 57230991) has the molecular formula C23H26N2O2S and a molecular weight of 394.54 g/mol. Its IUPAC name is N-(1-adamantyl)-2-benzylsulfinylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-benzylsulfinylpyridine-3-carboxamide
PubChem CID57230991
Molecular FormulaC23H26N2O2S
Molecular Weight394.54 g/mol
Exact Mass394.17
IUPAC NameN-(1-adamantyl)-2-benzylsulfinylpyridine-3-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1cccnc1S(=O)Cc1ccccc1
InChIInChI=1S/C23H26N2O2S/c26-21(25-23-12-17-9-18(13-23)11-19(10-17)14-23)20-7-4-8-24-22(20)28(27)15-16-5-2-1-3-6-16/h1-8,17-19H,9-15H2,(H,25,26)
InChIKeyBFUPEHXCLRXUCM-UHFFFAOYSA-N
XLogP4.09
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-benzylsulfinylpyridine-3-carboxamide?
The IUPAC name of N-(1-adamantyl)-2-benzylsulfinylpyridine-3-carboxamide (CID 57230991) is N-(1-adamantyl)-2-benzylsulfinylpyridine-3-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-2-benzylsulfinylpyridine-3-carboxamide?
The canonical SMILES for N-(1-adamantyl)-2-benzylsulfinylpyridine-3-carboxamide is O=C(NC12CC3CC(CC(C3)C1)C2)c1cccnc1S(=O)Cc1ccccc1.
What is the InChIKey of N-(1-adamantyl)-2-benzylsulfinylpyridine-3-carboxamide?
The InChIKey is BFUPEHXCLRXUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2S/c26-21(25-23-12-17-9-18(13-23)11-19(10-17)14-23)20-7-4-8-24-22(20)28(27)15-16-5-2-1-3-6-16/h1-8,17-19H,9-15H2,(H,25,26).
What are the key properties of N-(1-adamantyl)-2-benzylsulfinylpyridine-3-carboxamide?
N-(1-adamantyl)-2-benzylsulfinylpyridine-3-carboxamide has a molecular weight of 394.54 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-benzylsulfinylpyridine-3-carboxamide is sourced from PubChem (CID 57230991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).