3-[(4-methylphenyl)methylsulfonyl]-N-(2-pyrrolidin-1-ylethyl)propanamide

C17H26N2O3S — CID 3245867

IUPAC3-[(4-methylphenyl)methylsulfonyl]-N-(2-pyrrolidin-1-ylethyl)propanamide
SMILESCc1ccc(CS(=O)(=O)CCC(=O)NCCN2CCCC2)cc1
InChIInChI=1S/C17H26N2O3S/c1-15-4-6-16(7-5-15)14-23(21,22)13-8-17(20)18-9-12-19-10-2-3-11-19/h4-7H,2-3,8-14H2,1H3,(H,18,20)
InChIKeyDASGTFCPPGRYTR-UHFFFAOYSA-N
MW338.47 g/mol
LogP1.51
Rot. Bonds8

About 3-[(4-methylphenyl)methylsulfonyl]-N-(2-pyrrolidin-1-ylethyl)propanamide

3-[(4-methylphenyl)methylsulfonyl]-N-(2-pyrrolidin-1-ylethyl)propanamide (PubChem CID 3245867) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methylsulfonyl]-N-(2-pyrrolidin-1-ylethyl)propanamide.

Molecular Properties

Compound Name3-[(4-methylphenyl)methylsulfonyl]-N-(2-pyrrolidin-1-ylethyl)propanamide
PubChem CID3245867
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name3-[(4-methylphenyl)methylsulfonyl]-N-(2-pyrrolidin-1-ylethyl)propanamide
SMILESCc1ccc(CS(=O)(=O)CCC(=O)NCCN2CCCC2)cc1
InChIInChI=1S/C17H26N2O3S/c1-15-4-6-16(7-5-15)14-23(21,22)13-8-17(20)18-9-12-19-10-2-3-11-19/h4-7H,2-3,8-14H2,1H3,(H,18,20)
InChIKeyDASGTFCPPGRYTR-UHFFFAOYSA-N
XLogP1.51
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(benzylsulfonyl)-N-(2-phenylethyl)propanamide
CID 2228178
(2E)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-3-(4-methylphenyl)prop-2-enamide
CID 5344310
(2S,4S)-1-((R)-3-(4-fluorobenzylsulfonyl)-2-amino-3-methylbutanoyl)-4-fluoropyrrolidine-2-carbonitrile
CID 10112957
(2S,4S)-1-((R)-2-amino-3-(benzylsulfonyl)-3-methylbutanoyl)-4-fluoropyrrolidine-2-carbonitrile
CID 10135822
(2S,4S)-1-((R)-3-(4-cyanobenzylsulfonyl)-2-amino-3-methylbutanoyl)-4-fluoropyrrolidine-2-carbonitrile
CID 10157334
(2S,4S)-1-((R)-2-amino-3-methyl-3-(3-phenylpropylsulfonyl)butanoyl)-4-fluoropyrrolidine-2-carbonitrile
CID 10200731
(2S,4S)-1-((R)-2-amino-3-methyl-3-p-tolylmethanesulfonyl-butyryl)-4-fluoro-pyrrolidine-2-carbonitrile
CID 10271196
(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(4-ethylphenyl)prop-2-enamide
CID 5933601
3-[(4-methylbenzyl)sulfonyl]-N-(3-pyrrolidin-1-ylpropyl)propanamide
CID 3239891
N-(2-cyclohex-1-en-1-ylethyl)-3-[(4-methylbenzyl)sulfonyl]propanamide
CID 4119952
N-{2-[Benzyl(methyl)amino]ethyl}-3-[(4-methylphenyl)methanesulfonyl]propanamide
CID 4173905
3-[(4-methylbenzyl)sulfonyl]-N-(2-phenylethyl)propanamide
CID 4119951

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methylsulfonyl]-N-(2-pyrrolidin-1-ylethyl)propanamide?
The IUPAC name of 3-[(4-methylphenyl)methylsulfonyl]-N-(2-pyrrolidin-1-ylethyl)propanamide (CID 3245867) is 3-[(4-methylphenyl)methylsulfonyl]-N-(2-pyrrolidin-1-ylethyl)propanamide.
What is the SMILES notation for 3-[(4-methylphenyl)methylsulfonyl]-N-(2-pyrrolidin-1-ylethyl)propanamide?
The canonical SMILES for 3-[(4-methylphenyl)methylsulfonyl]-N-(2-pyrrolidin-1-ylethyl)propanamide is Cc1ccc(CS(=O)(=O)CCC(=O)NCCN2CCCC2)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methylsulfonyl]-N-(2-pyrrolidin-1-ylethyl)propanamide?
The InChIKey is DASGTFCPPGRYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-15-4-6-16(7-5-15)14-23(21,22)13-8-17(20)18-9-12-19-10-2-3-11-19/h4-7H,2-3,8-14H2,1H3,(H,18,20).
What are the key properties of 3-[(4-methylphenyl)methylsulfonyl]-N-(2-pyrrolidin-1-ylethyl)propanamide?
3-[(4-methylphenyl)methylsulfonyl]-N-(2-pyrrolidin-1-ylethyl)propanamide has a molecular weight of 338.47 g/mol, XLogP of 1.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methylsulfonyl]-N-(2-pyrrolidin-1-ylethyl)propanamide is sourced from PubChem (CID 3245867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).