2-[(3,4-dichlorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide

C20H23Cl2N3O3S — CID 2700013

IUPAC2-[(3,4-dichlorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H23Cl2N3O3S/c1-24(13-15-4-9-18(21)19(22)12-15)14-20(26)23-16-5-7-17(8-6-16)29(27,28)25-10-2-3-11-25/h4-9,12H,2-3,10-11,13-14H2,1H3,(H,23,26)
InChIKeyCEEKQLBCXYMALN-UHFFFAOYSA-N
MW456.40 g/mol
LogP3.85
Rot. Bonds7

About 2-[(3,4-dichlorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide

2-[(3,4-dichlorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide (PubChem CID 2700013) has the molecular formula C20H23Cl2N3O3S and a molecular weight of 456.40 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
PubChem CID2700013
Molecular FormulaC20H23Cl2N3O3S
Molecular Weight456.40 g/mol
Exact Mass455.08
IUPAC Name2-[(3,4-dichlorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H23Cl2N3O3S/c1-24(13-15-4-9-18(21)19(22)12-15)14-20(26)23-16-5-7-17(8-6-16)29(27,28)25-10-2-3-11-25/h4-9,12H,2-3,10-11,13-14H2,1H3,(H,23,26)
InChIKeyCEEKQLBCXYMALN-UHFFFAOYSA-N
XLogP3.85
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.40
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(4-chlorophenyl)sulfonyl-N-(3-methylphenyl)pyrrolidine-2-carboxamide
CID 2315573
hydroxamate deriv. B18
CID 23645804
2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 2553649
2-[(4-chlorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 2698808
2-(2-chloro-4-methylanilino)-N-[3-(dimethylsulfamoyl)phenyl]acetamide
CID 4881794
N-(4-chlorobenzyl)-1-((4-(2-oxopyrrolidin-1-yl)phenyl)sulfonyl)piperidine-4-carboxamide
CID 17585693
N~2~-[(1-acetyl-2,3-dihydro-1H-indol-5-yl)sulfonyl]-N~1~-(4-chlorobenzyl)glycinamide
CID 20856569
Bes(4-NHAc)-Gly-N(Et)Gly-NHBn(4-Cl)
CID 24818400
N-(4-chlorophenyl)-2-[2-(4-sulfamoylphenyl)ethylamino]acetamide
CID 109002571
4-[[2-[4-[(4-Chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]amino]benzenesulfonamide
CID 164616068
3-[[2-[4-[(4-Chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]amino]benzenesulfonamide
CID 164623047
(2S)-N-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 1548193

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[(3,4-dichlorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide (CID 2700013) is 2-[(3,4-dichlorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide is CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is CEEKQLBCXYMALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N3O3S/c1-24(13-15-4-9-18(21)19(22)12-15)14-20(26)23-16-5-7-17(8-6-16)29(27,28)25-10-2-3-11-25/h4-9,12H,2-3,10-11,13-14H2,1H3,(H,23,26).
What are the key properties of 2-[(3,4-dichlorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
2-[(3,4-dichlorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 456.40 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 2700013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).