N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(phenylsulfanylmethyl)benzamide

C27H29NO2S — CID 100732298

IUPACN-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(phenylsulfanylmethyl)benzamide
SMILESCCC1(CC)C[C@H](NC(=O)c2ccc(CSc3ccccc3)cc2)c2ccccc2O1
InChIInChI=1S/C27H29NO2S/c1-3-27(4-2)18-24(23-12-8-9-13-25(23)30-27)28-26(29)21-16-14-20(15-17-21)19-31-22-10-6-5-7-11-22/h5-17,24H,3-4,18-19H2,1-2H3,(H,28,29)/t24-/m0/s1
InChIKeyYKBXCNOAQOQPMW-DEOSSOPVSA-N
MW431.60 g/mol
LogP6.79
Rot. Bonds7

About N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(phenylsulfanylmethyl)benzamide

N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(phenylsulfanylmethyl)benzamide (PubChem CID 100732298) has the molecular formula C27H29NO2S and a molecular weight of 431.60 g/mol. Its IUPAC name is N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(phenylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(phenylsulfanylmethyl)benzamide
PubChem CID100732298
Molecular FormulaC27H29NO2S
Molecular Weight431.60 g/mol
Exact Mass431.19
IUPAC NameN-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(phenylsulfanylmethyl)benzamide
SMILESCCC1(CC)C[C@H](NC(=O)c2ccc(CSc3ccccc3)cc2)c2ccccc2O1
InChIInChI=1S/C27H29NO2S/c1-3-27(4-2)18-24(23-12-8-9-13-25(23)30-27)28-26(29)21-16-14-20(15-17-21)19-31-22-10-6-5-7-11-22/h5-17,24H,3-4,18-19H2,1-2H3,(H,28,29)/t24-/m0/s1
InChIKeyYKBXCNOAQOQPMW-DEOSSOPVSA-N
XLogP6.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.60
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-[(4-methylphenyl)sulfanylmethyl]benzamide
CID 100761272
N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(2-phenylsulfanylethoxy)benzamide
CID 100622134
4-(azepan-1-ylmethyl)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide
CID 133161396
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 133235478
2-benzylsulfanyl-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide
CID 133235655
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide
CID 133209996
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)propanamide
CID 133160348
N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 100665145
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-[(4-methoxyphenyl)methylsulfanyl]acetamide
CID 133160023
N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]cyclopropanecarboxamide
CID 100609810
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-4-methyl-3-(phenylsulfamoyl)benzamide
CID 133210025
N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-(dimethylsulfamoyl)benzamide
CID 100624225

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(phenylsulfanylmethyl)benzamide?
The IUPAC name of N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(phenylsulfanylmethyl)benzamide (CID 100732298) is N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(phenylsulfanylmethyl)benzamide.
What is the SMILES notation for N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(phenylsulfanylmethyl)benzamide?
The canonical SMILES for N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(phenylsulfanylmethyl)benzamide is CCC1(CC)C[C@H](NC(=O)c2ccc(CSc3ccccc3)cc2)c2ccccc2O1.
What is the InChIKey of N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(phenylsulfanylmethyl)benzamide?
The InChIKey is YKBXCNOAQOQPMW-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H29NO2S/c1-3-27(4-2)18-24(23-12-8-9-13-25(23)30-27)28-26(29)21-16-14-20(15-17-21)19-31-22-10-6-5-7-11-22/h5-17,24H,3-4,18-19H2,1-2H3,(H,28,29)/t24-/m0/s1.
What are the key properties of N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(phenylsulfanylmethyl)benzamide?
N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(phenylsulfanylmethyl)benzamide has a molecular weight of 431.60 g/mol, XLogP of 6.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(phenylsulfanylmethyl)benzamide is sourced from PubChem (CID 100732298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).