3-chloro-N-(3-phenylsulfanylpropyl)adamantane-1-carboxamide

C20H26ClNOS — CID 42892651

IUPAC3-chloro-N-(3-phenylsulfanylpropyl)adamantane-1-carboxamide
SMILESO=C(NCCCSc1ccccc1)C12CC3CC(CC(Cl)(C3)C1)C2
InChIInChI=1S/C20H26ClNOS/c21-20-12-15-9-16(13-20)11-19(10-15,14-20)18(23)22-7-4-8-24-17-5-2-1-3-6-17/h1-3,5-6,15-16H,4,7-14H2,(H,22,23)
InChIKeyPIQJKOLVGQWJDH-UHFFFAOYSA-N
MW363.95 g/mol
LogP4.86
Rot. Bonds6

About 3-chloro-N-(3-phenylsulfanylpropyl)adamantane-1-carboxamide

3-chloro-N-(3-phenylsulfanylpropyl)adamantane-1-carboxamide (PubChem CID 42892651) has the molecular formula C20H26ClNOS and a molecular weight of 363.95 g/mol. Its IUPAC name is 3-chloro-N-(3-phenylsulfanylpropyl)adamantane-1-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(3-phenylsulfanylpropyl)adamantane-1-carboxamide
PubChem CID42892651
Molecular FormulaC20H26ClNOS
Molecular Weight363.95 g/mol
Exact Mass363.14
IUPAC Name3-chloro-N-(3-phenylsulfanylpropyl)adamantane-1-carboxamide
SMILESO=C(NCCCSc1ccccc1)C12CC3CC(CC(Cl)(C3)C1)C2
InChIInChI=1S/C20H26ClNOS/c21-20-12-15-9-16(13-20)11-19(10-15,14-20)18(23)22-7-4-8-24-17-5-2-1-3-6-17/h1-3,5-6,15-16H,4,7-14H2,(H,22,23)
InChIKeyPIQJKOLVGQWJDH-UHFFFAOYSA-N
XLogP4.86
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.95
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5S,7S)-3-chloro-N-(3-phenylsulfanylpropyl)adamantane-1-carboxamide
CID 98643763
N-[(2R)-3-methyl-1-oxo-1-(2-phenylsulfanylethylamino)butan-2-yl]adamantane-1-carboxamide
CID 9483084
(5R,7R)-N'-benzoyl-3-chloroadamantane-1-carbohydrazide
CID 98390702
(5S,7R)-3-chloro-N-[(4-methylphenyl)methyl]adamantane-1-carboxamide
CID 7916897
(5R,7R)-3-chloro-N-[(4-fluorophenyl)methyl]adamantane-1-carboxamide
CID 98368951
(5S,7R)-3-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]adamantane-1-carboxamide
CID 7758617
N-[benzyl(methyl)sulfamoyl]-3-chloroadamantane-1-carboxamide
CID 75415649
(5S,7R)-3-chloro-N-(4-phenoxyphenyl)adamantane-1-carboxamide
CID 7914982
N-[4-(benzhydrylamino)-4-oxobutyl]adamantane-1-carboxamide
CID 9398026
(5S,7R)-3-chloro-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]adamantane-1-carboxamide
CID 9393302
(5S,7R)-3-chloro-N-[2-(3-fluoroanilino)-2-oxoethyl]adamantane-1-carboxamide
CID 9412401
phenyl 4-(adamantane-1-carbonylamino)butanoate
CID 18281096

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3-phenylsulfanylpropyl)adamantane-1-carboxamide?
The IUPAC name of 3-chloro-N-(3-phenylsulfanylpropyl)adamantane-1-carboxamide (CID 42892651) is 3-chloro-N-(3-phenylsulfanylpropyl)adamantane-1-carboxamide.
What is the SMILES notation for 3-chloro-N-(3-phenylsulfanylpropyl)adamantane-1-carboxamide?
The canonical SMILES for 3-chloro-N-(3-phenylsulfanylpropyl)adamantane-1-carboxamide is O=C(NCCCSc1ccccc1)C12CC3CC(CC(Cl)(C3)C1)C2.
What is the InChIKey of 3-chloro-N-(3-phenylsulfanylpropyl)adamantane-1-carboxamide?
The InChIKey is PIQJKOLVGQWJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClNOS/c21-20-12-15-9-16(13-20)11-19(10-15,14-20)18(23)22-7-4-8-24-17-5-2-1-3-6-17/h1-3,5-6,15-16H,4,7-14H2,(H,22,23).
What are the key properties of 3-chloro-N-(3-phenylsulfanylpropyl)adamantane-1-carboxamide?
3-chloro-N-(3-phenylsulfanylpropyl)adamantane-1-carboxamide has a molecular weight of 363.95 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3-phenylsulfanylpropyl)adamantane-1-carboxamide is sourced from PubChem (CID 42892651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).