N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(phenylsulfanylmethyl)benzamide

C21H23NOS — CID 958858

IUPACN-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(phenylsulfanylmethyl)benzamide
SMILESO=C(N[C@H]1C[C@H]2CC[C@@H]1C2)c1ccc(CSc2ccccc2)cc1
InChIInChI=1S/C21H23NOS/c23-21(22-20-13-16-8-11-18(20)12-16)17-9-6-15(7-10-17)14-24-19-4-2-1-3-5-19/h1-7,9-10,16,18,20H,8,11-14H2,(H,22,23)/t16-,18+,20-/m0/s1
InChIKeyRQTSUNXDAHITAQ-HQRMLTQVSA-N
MW337.49 g/mol
LogP4.90
Rot. Bonds5

About N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(phenylsulfanylmethyl)benzamide

N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(phenylsulfanylmethyl)benzamide (PubChem CID 958858) has the molecular formula C21H23NOS and a molecular weight of 337.49 g/mol. Its IUPAC name is N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(phenylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(phenylsulfanylmethyl)benzamide
PubChem CID958858
Molecular FormulaC21H23NOS
Molecular Weight337.49 g/mol
Exact Mass337.15
IUPAC NameN-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(phenylsulfanylmethyl)benzamide
SMILESO=C(N[C@H]1C[C@H]2CC[C@@H]1C2)c1ccc(CSc2ccccc2)cc1
InChIInChI=1S/C21H23NOS/c23-21(22-20-13-16-8-11-18(20)12-16)17-9-6-15(7-10-17)14-24-19-4-2-1-3-5-19/h1-7,9-10,16,18,20H,8,11-14H2,(H,22,23)/t16-,18+,20-/m0/s1
InChIKeyRQTSUNXDAHITAQ-HQRMLTQVSA-N
XLogP4.90
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]benzamide
CID 1338021
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]benzamide
CID 6980977
N-(2-bicyclo[2.2.1]heptanyl)-4-(bromomethyl)benzamide
CID 102851737
N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-phenylsulfanylacetamide
CID 18555874
cis-(1R,3S)-3-[[4-(phenylsulfanylmethyl)benzoyl]amino]cyclopentane-1-carboxylic acid
CID 120678421
N-(2-bicyclo[2.2.1]heptanyl)-3-phenylsulfanylpropanamide
CID 2899831
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-iodobenzamide
CID 2231103
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2,3-dihydroindol-1-ylmethyl)benzamide
CID 125042170
4-[[benzenesulfonyl(methyl)amino]methyl]-N-(2-bicyclo[2.2.1]heptanyl)benzamide
CID 132660905
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 7326108
N-(2-bicyclo[2.2.1]heptanyl)-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 2866146
N-hydroxy-4-(phenylsulfanylmethyl)benzamide
CID 135365964

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(phenylsulfanylmethyl)benzamide?
The IUPAC name of N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(phenylsulfanylmethyl)benzamide (CID 958858) is N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(phenylsulfanylmethyl)benzamide.
What is the SMILES notation for N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(phenylsulfanylmethyl)benzamide?
The canonical SMILES for N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(phenylsulfanylmethyl)benzamide is O=C(N[C@H]1C[C@H]2CC[C@@H]1C2)c1ccc(CSc2ccccc2)cc1.
What is the InChIKey of N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(phenylsulfanylmethyl)benzamide?
The InChIKey is RQTSUNXDAHITAQ-HQRMLTQVSA-N. The full InChI is InChI=1S/C21H23NOS/c23-21(22-20-13-16-8-11-18(20)12-16)17-9-6-15(7-10-17)14-24-19-4-2-1-3-5-19/h1-7,9-10,16,18,20H,8,11-14H2,(H,22,23)/t16-,18+,20-/m0/s1.
What are the key properties of N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(phenylsulfanylmethyl)benzamide?
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(phenylsulfanylmethyl)benzamide has a molecular weight of 337.49 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(phenylsulfanylmethyl)benzamide is sourced from PubChem (CID 958858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).