(1S,2R,4S)-N-[2-(4-chlorophenyl)sulfanylethyl]bicyclo[2.2.1]heptane-2-carboxamide

C16H20ClNOS — CID 98613749

IUPAC(1S,2R,4S)-N-[2-(4-chlorophenyl)sulfanylethyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(NCCSc1ccc(Cl)cc1)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C16H20ClNOS/c17-13-3-5-14(6-4-13)20-8-7-18-16(19)15-10-11-1-2-12(15)9-11/h3-6,11-12,15H,1-2,7-10H2,(H,18,19)/t11-,12-,15+/m0/s1
InChIKeyMIQYUIYBGONIGV-SLEUVZQESA-N
MW309.86 g/mol
LogP3.98
Rot. Bonds5

About (1S,2R,4S)-N-[2-(4-chlorophenyl)sulfanylethyl]bicyclo[2.2.1]heptane-2-carboxamide

(1S,2R,4S)-N-[2-(4-chlorophenyl)sulfanylethyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 98613749) has the molecular formula C16H20ClNOS and a molecular weight of 309.86 g/mol. Its IUPAC name is (1S,2R,4S)-N-[2-(4-chlorophenyl)sulfanylethyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2R,4S)-N-[2-(4-chlorophenyl)sulfanylethyl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID98613749
Molecular FormulaC16H20ClNOS
Molecular Weight309.86 g/mol
Exact Mass309.10
IUPAC Name(1S,2R,4S)-N-[2-(4-chlorophenyl)sulfanylethyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(NCCSc1ccc(Cl)cc1)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C16H20ClNOS/c17-13-3-5-14(6-4-13)20-8-7-18-16(19)15-10-11-1-2-12(15)9-11/h3-6,11-12,15H,1-2,7-10H2,(H,18,19)/t11-,12-,15+/m0/s1
InChIKeyMIQYUIYBGONIGV-SLEUVZQESA-N
XLogP3.98
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.86
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-methylphenyl)sulfanylethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 51261915
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide
CID 9258804
(1S,2S,4S)-N-[2-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 124716151
N-[3-(bicyclo[2.2.1]heptane-2-carbonylamino)propyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 4122681
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 23328186
N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 7030042
N-(3-aminopropyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 61365117
2-(2-phenylsulfanylethylcarbamoyl)cyclobutane-1-carboxylic acid
CID 120974542
(1R,2R,4S)-N-propylbicyclo[2.2.1]heptane-2-carboxamide
CID 11074023
N-[2-(2-fluorophenyl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 47014220
N-(5-chloropentyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 107321626
N-(3-chlorobutyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 114301869

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S)-N-[2-(4-chlorophenyl)sulfanylethyl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2R,4S)-N-[2-(4-chlorophenyl)sulfanylethyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 98613749) is (1S,2R,4S)-N-[2-(4-chlorophenyl)sulfanylethyl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2R,4S)-N-[2-(4-chlorophenyl)sulfanylethyl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2R,4S)-N-[2-(4-chlorophenyl)sulfanylethyl]bicyclo[2.2.1]heptane-2-carboxamide is O=C(NCCSc1ccc(Cl)cc1)[C@@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of (1S,2R,4S)-N-[2-(4-chlorophenyl)sulfanylethyl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is MIQYUIYBGONIGV-SLEUVZQESA-N. The full InChI is InChI=1S/C16H20ClNOS/c17-13-3-5-14(6-4-13)20-8-7-18-16(19)15-10-11-1-2-12(15)9-11/h3-6,11-12,15H,1-2,7-10H2,(H,18,19)/t11-,12-,15+/m0/s1.
What are the key properties of (1S,2R,4S)-N-[2-(4-chlorophenyl)sulfanylethyl]bicyclo[2.2.1]heptane-2-carboxamide?
(1S,2R,4S)-N-[2-(4-chlorophenyl)sulfanylethyl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 309.86 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-N-[2-(4-chlorophenyl)sulfanylethyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 98613749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).