3-acetyl-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide

C19H31N3O3S — CID 60620769

IUPAC3-acetyl-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide
SMILESCCN1CCCC1CN(CCN(C)C)S(=O)(=O)c1cccc(C(C)=O)c1
InChIInChI=1S/C19H31N3O3S/c1-5-21-11-7-9-18(21)15-22(13-12-20(3)4)26(24,25)19-10-6-8-17(14-19)16(2)23/h6,8,10,14,18H,5,7,9,11-13,15H2,1-4H3
InChIKeyYCMBKKAKPHUZRJ-UHFFFAOYSA-N
MW381.54 g/mol
LogP1.93
Rot. Bonds9

About 3-acetyl-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide

3-acetyl-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide (PubChem CID 60620769) has the molecular formula C19H31N3O3S and a molecular weight of 381.54 g/mol. Its IUPAC name is 3-acetyl-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-acetyl-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide
PubChem CID60620769
Molecular FormulaC19H31N3O3S
Molecular Weight381.54 g/mol
Exact Mass381.21
IUPAC Name3-acetyl-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide
SMILESCCN1CCCC1CN(CCN(C)C)S(=O)(=O)c1cccc(C(C)=O)c1
InChIInChI=1S/C19H31N3O3S/c1-5-21-11-7-9-18(21)15-22(13-12-20(3)4)26(24,25)19-10-6-8-17(14-19)16(2)23/h6,8,10,14,18H,5,7,9,11-13,15H2,1-4H3
InChIKeyYCMBKKAKPHUZRJ-UHFFFAOYSA-N
XLogP1.93
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyano-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 51132572
2,5-dibromo-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 60620794
2-bromo-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 60620479
N-[2-(dimethylamino)ethyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-methylthiophene-2-sulfonamide
CID 52506130
N-[2-(dimethylamino)ethyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-5-methylthiophene-2-sulfonamide
CID 52506128
1-(3-acetylphenyl)sulfonyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide
CID 9087756
N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylbenzenesulfonamide
CID 79313037
3-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-N,1-N,3-N-trimethylbenzene-1,3-dicarboxamide
CID 136511984
3-acetyl-N-[2-(dimethylamino)ethyl]-N-(oxan-4-yl)benzenesulfonamide
CID 90607213
1-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 79028773
1-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 66260795
3-cyano-N-[2-(dimethylamino)ethyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]benzamide
CID 94820244

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-acetyl-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide (CID 60620769) is 3-acetyl-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-acetyl-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-acetyl-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide is CCN1CCCC1CN(CCN(C)C)S(=O)(=O)c1cccc(C(C)=O)c1.
What is the InChIKey of 3-acetyl-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide?
The InChIKey is YCMBKKAKPHUZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3S/c1-5-21-11-7-9-18(21)15-22(13-12-20(3)4)26(24,25)19-10-6-8-17(14-19)16(2)23/h6,8,10,14,18H,5,7,9,11-13,15H2,1-4H3.
What are the key properties of 3-acetyl-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide?
3-acetyl-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide has a molecular weight of 381.54 g/mol, XLogP of 1.93, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 60620769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).