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

C28H31NO3S — CID 100622134

IUPACN-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(2-phenylsulfanylethoxy)benzamide
SMILESCCC1(CC)C[C@H](NC(=O)c2ccc(OCCSc3ccccc3)cc2)c2ccccc2O1
InChIInChI=1S/C28H31NO3S/c1-3-28(4-2)20-25(24-12-8-9-13-26(24)32-28)29-27(30)21-14-16-22(17-15-21)31-18-19-33-23-10-6-5-7-11-23/h5-17,25H,3-4,18-20H2,1-2H3,(H,29,30)/t25-/m0/s1
InChIKeyKHJVBHVPEQAHRJ-VWLOTQADSA-N
MW461.63 g/mol
LogP6.67
Rot. Bonds9

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

N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(2-phenylsulfanylethoxy)benzamide (PubChem CID 100622134) has the molecular formula C28H31NO3S and a molecular weight of 461.63 g/mol. Its IUPAC name is N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(2-phenylsulfanylethoxy)benzamide.

Molecular Properties

Compound NameN-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(2-phenylsulfanylethoxy)benzamide
PubChem CID100622134
Molecular FormulaC28H31NO3S
Molecular Weight461.63 g/mol
Exact Mass461.20
IUPAC NameN-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(2-phenylsulfanylethoxy)benzamide
SMILESCCC1(CC)C[C@H](NC(=O)c2ccc(OCCSc3ccccc3)cc2)c2ccccc2O1
InChIInChI=1S/C28H31NO3S/c1-3-28(4-2)20-25(24-12-8-9-13-26(24)32-28)29-27(30)21-14-16-22(17-15-21)31-18-19-33-23-10-6-5-7-11-23/h5-17,25H,3-4,18-20H2,1-2H3,(H,29,30)/t25-/m0/s1
InChIKeyKHJVBHVPEQAHRJ-VWLOTQADSA-N
XLogP6.67
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.63
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(phenylsulfanylmethyl)benzamide
CID 100732298
N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-[(4-methylphenyl)sulfanylmethyl]benzamide
CID 100761272
N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-methylphenoxy)butanamide
CID 100747953
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-naphthalen-2-yloxyacetamide
CID 133186763
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
4-(azepan-1-ylmethyl)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide
CID 133161396
N-cycloheptyl-4-(2-phenylsulfanylethoxy)benzamide
CID 92677205
N-methyl-4-(2-phenylsulfanylethoxy)benzamide
CID 53283867
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 133235478
4-butoxy-N-(3,4-dihydro-2H-chromen-4-yl)benzamide
CID 46655099
N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylsulfanylpropanamide
CID 132652300

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(2-phenylsulfanylethoxy)benzamide?
The IUPAC name of N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(2-phenylsulfanylethoxy)benzamide (CID 100622134) is N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(2-phenylsulfanylethoxy)benzamide.
What is the SMILES notation for N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(2-phenylsulfanylethoxy)benzamide?
The canonical SMILES for N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(2-phenylsulfanylethoxy)benzamide is CCC1(CC)C[C@H](NC(=O)c2ccc(OCCSc3ccccc3)cc2)c2ccccc2O1.
What is the InChIKey of N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(2-phenylsulfanylethoxy)benzamide?
The InChIKey is KHJVBHVPEQAHRJ-VWLOTQADSA-N. The full InChI is InChI=1S/C28H31NO3S/c1-3-28(4-2)20-25(24-12-8-9-13-26(24)32-28)29-27(30)21-14-16-22(17-15-21)31-18-19-33-23-10-6-5-7-11-23/h5-17,25H,3-4,18-20H2,1-2H3,(H,29,30)/t25-/m0/s1.
What are the key properties of N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(2-phenylsulfanylethoxy)benzamide?
N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(2-phenylsulfanylethoxy)benzamide has a molecular weight of 461.63 g/mol, XLogP of 6.67, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(2-phenylsulfanylethoxy)benzamide is sourced from PubChem (CID 100622134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).