2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide

C20H23ClFN3O3S — CID 2553649

IUPAC2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1c(F)cccc1Cl
InChIInChI=1S/C20H23ClFN3O3S/c1-24(13-17-18(21)5-4-6-19(17)22)14-20(26)23-15-7-9-16(10-8-15)29(27,28)25-11-2-3-12-25/h4-10H,2-3,11-14H2,1H3,(H,23,26)
InChIKeyFBVDSHNBTDPDPU-UHFFFAOYSA-N
MW439.94 g/mol
LogP3.33
Rot. Bonds7

About 2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide

2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide (PubChem CID 2553649) has the molecular formula C20H23ClFN3O3S and a molecular weight of 439.94 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
PubChem CID2553649
Molecular FormulaC20H23ClFN3O3S
Molecular Weight439.94 g/mol
Exact Mass439.11
IUPAC Name2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1c(F)cccc1Cl
InChIInChI=1S/C20H23ClFN3O3S/c1-24(13-17-18(21)5-4-6-19(17)22)14-20(26)23-15-7-9-16(10-8-15)29(27,28)25-11-2-3-12-25/h4-10H,2-3,11-14H2,1H3,(H,23,26)
InChIKeyFBVDSHNBTDPDPU-UHFFFAOYSA-N
XLogP3.33
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[N-(4-Chlorobenzenesulfonyl)-N-(4-dimethylaminobenzyl)amino]-4-methylpentanoic acid amide
CID 59432818
(2S)-1-(4-chlorophenyl)sulfonyl-N-(3-methylphenyl)pyrrolidine-2-carboxamide
CID 2315573
N-[4-(aminosulfonyl)phenyl]-2-(2,3-dihydro-1H-indol-1-yl)acetamide
CID 2817021
2-(4-chloroanilino)-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 164614642
N-benzyl-2-[2-chloro(phenylsulfonyl)anilino]acetamide
CID 1203977
N-(3-Chlorophenyl)-2-{N-[3-(trifluoromethyl)phenyl]benzenesulfonamido}acetamide
CID 1247140
2-{4-[(4-chlorophenyl)sulfonyl]piperazin-1-yl}-N-(2,4-difluorophenyl)acetamide
CID 3245716
N-(3-chloro-2-methylphenyl)-2-(N-(4-chlorophenyl)phenylsulfonamido)acetamide
CID 1153925
(E)-3-(2-chlorophenyl)-N-[4-(dimethylsulfamoyl)phenyl]prop-2-enamide
CID 2672927
2-[(3-Chloro-benzenesulfonyl)-p-tolyl-amino]-N,N-diethyl-acetamide
CID 44580808
2-[(2-Chloro-benzenesulfonyl)-p-tolyl-amino]-N,N-diethyl-acetamide
CID 44581170
hydroxamate deriv. B18
CID 23645804

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide (CID 2553649) is 2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide is CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1c(F)cccc1Cl.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is FBVDSHNBTDPDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN3O3S/c1-24(13-17-18(21)5-4-6-19(17)22)14-20(26)23-15-7-9-16(10-8-15)29(27,28)25-11-2-3-12-25/h4-10H,2-3,11-14H2,1H3,(H,23,26).
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 439.94 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 2553649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).