4-[2-(dimethylamino)-2-oxoethyl]sulfonyl-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride

C17H26ClN3O4S — CID 119536975

IUPAC4-[2-(dimethylamino)-2-oxoethyl]sulfonyl-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
SMILESCN(C)C(=O)CS(=O)(=O)c1ccc(C(=O)NCCC2CCNC2)cc1.Cl
InChIInChI=1S/C17H25N3O4S.ClH/c1-20(2)16(21)12-25(23,24)15-5-3-14(4-6-15)17(22)19-10-8-13-7-9-18-11-13;/h3-6,13,18H,7-12H2,1-2H3,(H,19,22);1H
InChIKeyGERHCPIWLGQRDQ-UHFFFAOYSA-N
MW403.93 g/mol
LogP0.70
Rot. Bonds7

About 4-[2-(dimethylamino)-2-oxoethyl]sulfonyl-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride

4-[2-(dimethylamino)-2-oxoethyl]sulfonyl-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride (PubChem CID 119536975) has the molecular formula C17H26ClN3O4S and a molecular weight of 403.93 g/mol. Its IUPAC name is 4-[2-(dimethylamino)-2-oxoethyl]sulfonyl-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-[2-(dimethylamino)-2-oxoethyl]sulfonyl-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
PubChem CID119536975
Molecular FormulaC17H26ClN3O4S
Molecular Weight403.93 g/mol
Exact Mass403.13
IUPAC Name4-[2-(dimethylamino)-2-oxoethyl]sulfonyl-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
SMILESCN(C)C(=O)CS(=O)(=O)c1ccc(C(=O)NCCC2CCNC2)cc1.Cl
InChIInChI=1S/C17H25N3O4S.ClH/c1-20(2)16(21)12-25(23,24)15-5-3-14(4-6-15)17(22)19-10-8-13-7-9-18-11-13;/h3-6,13,18H,7-12H2,1-2H3,(H,19,22);1H
InChIKeyGERHCPIWLGQRDQ-UHFFFAOYSA-N
XLogP0.70
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.93
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(dimethylamino)-2-oxoethyl]sulfonyl-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119463409
4-N,4-N-dimethyl-1-N-(2-pyrrolidin-3-ylethyl)benzene-1,4-dicarboxamide;hydrochloride
CID 119537522
4-(2-methoxyethylsulfonyl)-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 119535038
4-(2-amino-2-oxoethyl)sulfonyl-N-(2-piperidin-3-ylethyl)benzamide;hydrochloride
CID 119556684
4-(tert-butylsulfamoyl)-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119534198
4-(difluoromethylsulfonyl)-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119535414
4-[2-(dimethylamino)-2-oxoethyl]sulfonyl-N-(3-methylpiperidin-4-yl)benzamide;hydrochloride
CID 120557244
4-[2-(dimethylamino)-2-oxoethyl]sulfonyl-N-(2-piperazin-1-ylethyl)benzamide
CID 119448151
4-fluoro-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 63628906
3,4-dimethyl-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119537772
4-(tert-butylsulfamoyl)-N-(2-piperidin-3-ylethyl)benzamide;hydrochloride
CID 119555746
4-(difluoromethylsulfonyl)-N-(2-piperidin-3-ylethyl)benzamide;hydrochloride
CID 119556890

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)-2-oxoethyl]sulfonyl-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride?
The IUPAC name of 4-[2-(dimethylamino)-2-oxoethyl]sulfonyl-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride (CID 119536975) is 4-[2-(dimethylamino)-2-oxoethyl]sulfonyl-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride.
What is the SMILES notation for 4-[2-(dimethylamino)-2-oxoethyl]sulfonyl-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride?
The canonical SMILES for 4-[2-(dimethylamino)-2-oxoethyl]sulfonyl-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride is CN(C)C(=O)CS(=O)(=O)c1ccc(C(=O)NCCC2CCNC2)cc1.Cl.
What is the InChIKey of 4-[2-(dimethylamino)-2-oxoethyl]sulfonyl-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride?
The InChIKey is GERHCPIWLGQRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4S.ClH/c1-20(2)16(21)12-25(23,24)15-5-3-14(4-6-15)17(22)19-10-8-13-7-9-18-11-13;/h3-6,13,18H,7-12H2,1-2H3,(H,19,22);1H.
What are the key properties of 4-[2-(dimethylamino)-2-oxoethyl]sulfonyl-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride?
4-[2-(dimethylamino)-2-oxoethyl]sulfonyl-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride has a molecular weight of 403.93 g/mol, XLogP of 0.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)-2-oxoethyl]sulfonyl-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride is sourced from PubChem (CID 119536975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).