N-[1-(3,4-diethoxyphenyl)ethyl]-4-(methylsulfonylmethyl)benzamide

C21H27NO5S — CID 17459758

IUPACN-[1-(3,4-diethoxyphenyl)ethyl]-4-(methylsulfonylmethyl)benzamide
SMILESCCOc1ccc(C(C)NC(=O)c2ccc(CS(C)(=O)=O)cc2)cc1OCC
InChIInChI=1S/C21H27NO5S/c1-5-26-19-12-11-18(13-20(19)27-6-2)15(3)22-21(23)17-9-7-16(8-10-17)14-28(4,24)25/h7-13,15H,5-6,14H2,1-4H3,(H,22,23)
InChIKeySHKZGXWWSCWBDD-UHFFFAOYSA-N
MW405.52 g/mol
LogP3.52
Rot. Bonds9

About N-[1-(3,4-diethoxyphenyl)ethyl]-4-(methylsulfonylmethyl)benzamide

N-[1-(3,4-diethoxyphenyl)ethyl]-4-(methylsulfonylmethyl)benzamide (PubChem CID 17459758) has the molecular formula C21H27NO5S and a molecular weight of 405.52 g/mol. Its IUPAC name is N-[1-(3,4-diethoxyphenyl)ethyl]-4-(methylsulfonylmethyl)benzamide.

Molecular Properties

Compound NameN-[1-(3,4-diethoxyphenyl)ethyl]-4-(methylsulfonylmethyl)benzamide
PubChem CID17459758
Molecular FormulaC21H27NO5S
Molecular Weight405.52 g/mol
Exact Mass405.16
IUPAC NameN-[1-(3,4-diethoxyphenyl)ethyl]-4-(methylsulfonylmethyl)benzamide
SMILESCCOc1ccc(C(C)NC(=O)c2ccc(CS(C)(=O)=O)cc2)cc1OCC
InChIInChI=1S/C21H27NO5S/c1-5-26-19-12-11-18(13-20(19)27-6-2)15(3)22-21(23)17-9-7-16(8-10-17)14-28(4,24)25/h7-13,15H,5-6,14H2,1-4H3,(H,22,23)
InChIKeySHKZGXWWSCWBDD-UHFFFAOYSA-N
XLogP3.52
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-4-(methoxymethyl)benzamide
CID 8620540
4-bromo-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]benzamide
CID 2450618
N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 100705940
4-cyano-N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]benzamide
CID 7936479
N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3,5-dimethylbenzamide
CID 7936483
N-[1-(3,4-diethoxyphenyl)ethyl]-3,4-difluorobenzamide
CID 43022798
N-[1-(4-ethoxy-3-methoxyphenyl)ethyl]-4-methoxybenzamide
CID 46448222
N-[(1R)-1-(4-chlorophenyl)ethyl]-4-(methylsulfonylmethyl)benzamide
CID 8751478
N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-4-(imidazol-1-ylmethyl)benzamide
CID 94020364
3,4-diethoxy-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 42990102
N-[(1S)-1-(4-chlorophenyl)ethyl]-3,4-diethoxybenzamide
CID 8751607
4-(methylsulfonylmethyl)-N-propan-2-ylbenzamide
CID 27648016

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-diethoxyphenyl)ethyl]-4-(methylsulfonylmethyl)benzamide?
The IUPAC name of N-[1-(3,4-diethoxyphenyl)ethyl]-4-(methylsulfonylmethyl)benzamide (CID 17459758) is N-[1-(3,4-diethoxyphenyl)ethyl]-4-(methylsulfonylmethyl)benzamide.
What is the SMILES notation for N-[1-(3,4-diethoxyphenyl)ethyl]-4-(methylsulfonylmethyl)benzamide?
The canonical SMILES for N-[1-(3,4-diethoxyphenyl)ethyl]-4-(methylsulfonylmethyl)benzamide is CCOc1ccc(C(C)NC(=O)c2ccc(CS(C)(=O)=O)cc2)cc1OCC.
What is the InChIKey of N-[1-(3,4-diethoxyphenyl)ethyl]-4-(methylsulfonylmethyl)benzamide?
The InChIKey is SHKZGXWWSCWBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5S/c1-5-26-19-12-11-18(13-20(19)27-6-2)15(3)22-21(23)17-9-7-16(8-10-17)14-28(4,24)25/h7-13,15H,5-6,14H2,1-4H3,(H,22,23).
What are the key properties of N-[1-(3,4-diethoxyphenyl)ethyl]-4-(methylsulfonylmethyl)benzamide?
N-[1-(3,4-diethoxyphenyl)ethyl]-4-(methylsulfonylmethyl)benzamide has a molecular weight of 405.52 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-diethoxyphenyl)ethyl]-4-(methylsulfonylmethyl)benzamide is sourced from PubChem (CID 17459758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).