4-chloro-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide

C16H22ClN3O4S — CID 9226980

IUPAC4-chloro-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCN(C)C(=O)CN(C)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C16H22ClN3O4S/c1-18(2)15(21)11-19(3)16(22)12-6-7-13(17)14(10-12)25(23,24)20-8-4-5-9-20/h6-7,10H,4-5,8-9,11H2,1-3H3
InChIKeyAGZUMRAAVYMBHS-UHFFFAOYSA-N
MW387.89 g/mol
LogP1.28
Rot. Bonds5

About 4-chloro-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide

4-chloro-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 9226980) has the molecular formula C16H22ClN3O4S and a molecular weight of 387.89 g/mol. Its IUPAC name is 4-chloro-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID9226980
Molecular FormulaC16H22ClN3O4S
Molecular Weight387.89 g/mol
Exact Mass387.10
IUPAC Name4-chloro-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCN(C)C(=O)CN(C)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C16H22ClN3O4S/c1-18(2)15(21)11-19(3)16(22)12-6-7-13(17)14(10-12)25(23,24)20-8-4-5-9-20/h6-7,10H,4-5,8-9,11H2,1-3H3
InChIKeyAGZUMRAAVYMBHS-UHFFFAOYSA-N
XLogP1.28
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-ethyl-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 134057878
4-chloro-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 9475405
3-(azepan-1-ylsulfonyl)-4-chloro-N-methyl-N-(2-methylpropyl)benzamide
CID 134058564
4-chloro-N-methyl-N-(2-methylpropyl)-3-piperidin-1-ylsulfonylbenzamide
CID 134058596
4-chloro-N,N-diethyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 25247053
N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 9226975
4-chloro-N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 33292387
N,N-dibutyl-4-chloro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2359100
4-chloro-N-cyclohexyl-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 27670624
4-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 55621643
4-chloro-N,N-dimethyl-3-morpholin-4-ylsulfonylbenzamide
CID 1092795
4-chloro-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 24504608

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 4-chloro-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide (CID 9226980) is 4-chloro-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 4-chloro-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 4-chloro-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide is CN(C)C(=O)CN(C)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 4-chloro-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is AGZUMRAAVYMBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O4S/c1-18(2)15(21)11-19(3)16(22)12-6-7-13(17)14(10-12)25(23,24)20-8-4-5-9-20/h6-7,10H,4-5,8-9,11H2,1-3H3.
What are the key properties of 4-chloro-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide?
4-chloro-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 387.89 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 9226980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).