1-(benzenesulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]azetidine-2-carboxamide

C20H24N2O5S — CID 86776230

IUPAC1-(benzenesulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]azetidine-2-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCN2S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C20H24N2O5S/c1-26-18-9-8-15(14-19(18)27-2)10-12-21-20(23)17-11-13-22(17)28(24,25)16-6-4-3-5-7-16/h3-9,14,17H,10-13H2,1-2H3,(H,21,23)
InChIKeyBYWNVZBQIRJEQD-UHFFFAOYSA-N
MW404.49 g/mol
LogP1.83
Rot. Bonds8

About 1-(benzenesulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]azetidine-2-carboxamide

1-(benzenesulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]azetidine-2-carboxamide (PubChem CID 86776230) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]azetidine-2-carboxamide.

Molecular Properties

Compound Name1-(benzenesulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]azetidine-2-carboxamide
PubChem CID86776230
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name1-(benzenesulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]azetidine-2-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCN2S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C20H24N2O5S/c1-26-18-9-8-15(14-19(18)27-2)10-12-21-20(23)17-11-13-22(17)28(24,25)16-6-4-3-5-7-16/h3-9,14,17H,10-13H2,1-2H3,(H,21,23)
InChIKeyBYWNVZBQIRJEQD-UHFFFAOYSA-N
XLogP1.83
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(benzenesulfonyl)piperidin-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 46294811
1-(benzenesulfonyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 2973401
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 1187292
1-(benzenesulfonyl)-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide
CID 46586257
1-(4-bromophenyl)sulfonyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 3607128
1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 108789725
4-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]butanoic acid
CID 108789751
1-benzoyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 110298322
(2R)-1-(4-chlorophenyl)sulfonyl-N-[2-(2-methoxyphenyl)ethyl]piperidine-2-carboxamide
CID 92887750
1-(4-bromophenyl)sulfonyl-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 24654361
1-(3,4-dimethoxyphenyl)sulfonyl-N-[2-(dimethylamino)ethyl]pyrrolidine-2-carboxamide
CID 108789839
(2S)-1,4-bis(benzenesulfonyl)-N-(2-phenylethyl)piperazine-2-carboxamide
CID 6548678

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]azetidine-2-carboxamide?
The IUPAC name of 1-(benzenesulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]azetidine-2-carboxamide (CID 86776230) is 1-(benzenesulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]azetidine-2-carboxamide.
What is the SMILES notation for 1-(benzenesulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]azetidine-2-carboxamide?
The canonical SMILES for 1-(benzenesulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]azetidine-2-carboxamide is COc1ccc(CCNC(=O)C2CCN2S(=O)(=O)c2ccccc2)cc1OC.
What is the InChIKey of 1-(benzenesulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]azetidine-2-carboxamide?
The InChIKey is BYWNVZBQIRJEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-26-18-9-8-15(14-19(18)27-2)10-12-21-20(23)17-11-13-22(17)28(24,25)16-6-4-3-5-7-16/h3-9,14,17H,10-13H2,1-2H3,(H,21,23).
What are the key properties of 1-(benzenesulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]azetidine-2-carboxamide?
1-(benzenesulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]azetidine-2-carboxamide has a molecular weight of 404.49 g/mol, XLogP of 1.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]azetidine-2-carboxamide is sourced from PubChem (CID 86776230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).