N-(1-adamantyl)-4-sulfanylbenzamide

C17H21NOS — CID 107019898

IUPACN-(1-adamantyl)-4-sulfanylbenzamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(S)cc1
InChIInChI=1S/C17H21NOS/c19-16(14-1-3-15(20)4-2-14)18-17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13,20H,5-10H2,(H,18,19)
InChIKeyRMLYMCKSEZJGIC-UHFFFAOYSA-N
MW287.43 g/mol
LogP3.67
Rot. Bonds2

About N-(1-adamantyl)-4-sulfanylbenzamide

N-(1-adamantyl)-4-sulfanylbenzamide (PubChem CID 107019898) has the molecular formula C17H21NOS and a molecular weight of 287.43 g/mol. Its IUPAC name is N-(1-adamantyl)-4-sulfanylbenzamide.

Molecular Properties

Compound NameN-(1-adamantyl)-4-sulfanylbenzamide
PubChem CID107019898
Molecular FormulaC17H21NOS
Molecular Weight287.43 g/mol
Exact Mass287.13
IUPAC NameN-(1-adamantyl)-4-sulfanylbenzamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(S)cc1
InChIInChI=1S/C17H21NOS/c19-16(14-1-3-15(20)4-2-14)18-17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13,20H,5-10H2,(H,18,19)
InChIKeyRMLYMCKSEZJGIC-UHFFFAOYSA-N
XLogP3.67
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(1-adamantyl)-4-chlorobenzamide
CID 2848134
N-(1-adamantyl)-4-(aminomethyl)benzamide;hydrochloride
CID 119261555
4-acetamido-N-(1-adamantyl)benzamide
CID 7732501
4-(1-bicyclo[1.1.1]pentanylcarbamoyl)benzoic acid
CID 178070536
N-(1-adamantyl)-4-bromo-3-chlorobenzamide
CID 81295141
N-(1-adamantyl)-4-(cyanomethyl)benzamide
CID 82178839
N-(1-adamantylcarbamoyl)-4-aminobenzamide
CID 108896053
1-N,3-N-bis(1-adamantyl)-5-aminobenzene-1,3-dicarboxamide
CID 57309710
N-(1-adamantyl)-4-(piperidin-1-ylmethyl)benzamide
CID 41455586
N-(1-adamantyl)-4-(4-sulfanylidenethiophen-3-yl)benzamide
CID 118259728
4-fluoro-N-[3-[(4-phosphanylbenzoyl)amino]-1-adamantyl]benzamide
CID 170245219
N-(1-adamantyl)-4-morpholin-4-ylsulfonylbenzamide
CID 2882558

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-4-sulfanylbenzamide?
The IUPAC name of N-(1-adamantyl)-4-sulfanylbenzamide (CID 107019898) is N-(1-adamantyl)-4-sulfanylbenzamide.
What is the SMILES notation for N-(1-adamantyl)-4-sulfanylbenzamide?
The canonical SMILES for N-(1-adamantyl)-4-sulfanylbenzamide is O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(S)cc1.
What is the InChIKey of N-(1-adamantyl)-4-sulfanylbenzamide?
The InChIKey is RMLYMCKSEZJGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NOS/c19-16(14-1-3-15(20)4-2-14)18-17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13,20H,5-10H2,(H,18,19).
What are the key properties of N-(1-adamantyl)-4-sulfanylbenzamide?
N-(1-adamantyl)-4-sulfanylbenzamide has a molecular weight of 287.43 g/mol, XLogP of 3.67, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-4-sulfanylbenzamide is sourced from PubChem (CID 107019898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).