(2S)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)sulfanylpropanamide

C18H24ClNOS — CID 98670180

IUPAC(2S)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)sulfanylpropanamide
SMILESC[C@H](Sc1ccc(Cl)cc1)C(=O)N[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C18H24ClNOS/c1-11(17-10-13-3-4-14(17)9-13)20-18(21)12(2)22-16-7-5-15(19)6-8-16/h5-8,11-14,17H,3-4,9-10H2,1-2H3,(H,20,21)/t11-,12-,13-,14-,17-/m0/s1
InChIKeyWHULTPQZMBCPJQ-DEEHTKSCSA-N
MW337.92 g/mol
LogP4.76
Rot. Bonds5

About (2S)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)sulfanylpropanamide

(2S)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)sulfanylpropanamide (PubChem CID 98670180) has the molecular formula C18H24ClNOS and a molecular weight of 337.92 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)sulfanylpropanamide
PubChem CID98670180
Molecular FormulaC18H24ClNOS
Molecular Weight337.92 g/mol
Exact Mass337.13
IUPAC Name(2S)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)sulfanylpropanamide
SMILESC[C@H](Sc1ccc(Cl)cc1)C(=O)N[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C18H24ClNOS/c1-11(17-10-13-3-4-14(17)9-13)20-18(21)12(2)22-16-7-5-15(19)6-8-16/h5-8,11-14,17H,3-4,9-10H2,1-2H3,(H,20,21)/t11-,12-,13-,14-,17-/m0/s1
InChIKeyWHULTPQZMBCPJQ-DEEHTKSCSA-N
XLogP4.76
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.92
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(4-acetamidophenyl)sulfanyl-N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide
CID 99846623
(2R)-2-(4-acetamidophenyl)sulfanyl-N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide
CID 98406344
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chlorobenzamide
CID 98202188
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chlorobenzamide
CID 6979705
(2S)-N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanamide
CID 129376130
(2R)-N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanamide
CID 98322356
(2S)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)-3-methylbutanamide
CID 124823605
(2S)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)-3-methylbutanamide
CID 98606828
(2R)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-chlorophenyl)sulfanylpropanamide
CID 98209551
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)acetamide
CID 129376605
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)acetamide
CID 129376608
(2R)-N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2,4-dichlorophenoxy)propanamide
CID 98193770

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)sulfanylpropanamide?
The IUPAC name of (2S)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)sulfanylpropanamide (CID 98670180) is (2S)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)sulfanylpropanamide is C[C@H](Sc1ccc(Cl)cc1)C(=O)N[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of (2S)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)sulfanylpropanamide?
The InChIKey is WHULTPQZMBCPJQ-DEEHTKSCSA-N. The full InChI is InChI=1S/C18H24ClNOS/c1-11(17-10-13-3-4-14(17)9-13)20-18(21)12(2)22-16-7-5-15(19)6-8-16/h5-8,11-14,17H,3-4,9-10H2,1-2H3,(H,20,21)/t11-,12-,13-,14-,17-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)sulfanylpropanamide?
(2S)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)sulfanylpropanamide has a molecular weight of 337.92 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)sulfanylpropanamide is sourced from PubChem (CID 98670180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).