N-[2-chloro-5-fluoro-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylphenyl]acetamide;hydrochloride

C14H20Cl2FN3O3S — CID 119990918

IUPACN-[2-chloro-5-fluoro-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylphenyl]acetamide;hydrochloride
SMILESCNCC1CCCN1S(=O)(=O)c1cc(Cl)c(NC(C)=O)cc1F.Cl
InChIInChI=1S/C14H19ClFN3O3S.ClH/c1-9(20)18-13-7-12(16)14(6-11(13)15)23(21,22)19-5-3-4-10(19)8-17-2;/h6-7,10,17H,3-5,8H2,1-2H3,(H,18,20);1H
InChIKeyALGKCHDRTNCQPH-UHFFFAOYSA-N
MW400.30 g/mol
LogP2.23
Rot. Bonds5

About N-[2-chloro-5-fluoro-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylphenyl]acetamide;hydrochloride

N-[2-chloro-5-fluoro-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylphenyl]acetamide;hydrochloride (PubChem CID 119990918) has the molecular formula C14H20Cl2FN3O3S and a molecular weight of 400.30 g/mol. Its IUPAC name is N-[2-chloro-5-fluoro-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylphenyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[2-chloro-5-fluoro-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylphenyl]acetamide;hydrochloride
PubChem CID119990918
Molecular FormulaC14H20Cl2FN3O3S
Molecular Weight400.30 g/mol
Exact Mass399.06
IUPAC NameN-[2-chloro-5-fluoro-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylphenyl]acetamide;hydrochloride
SMILESCNCC1CCCN1S(=O)(=O)c1cc(Cl)c(NC(C)=O)cc1F.Cl
InChIInChI=1S/C14H19ClFN3O3S.ClH/c1-9(20)18-13-7-12(16)14(6-11(13)15)23(21,22)19-5-3-4-10(19)8-17-2;/h6-7,10,17H,3-5,8H2,1-2H3,(H,18,20);1H
InChIKeyALGKCHDRTNCQPH-UHFFFAOYSA-N
XLogP2.23
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.30
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[2-chloro-5-fluoro-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylphenyl]acetamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-(4-bromo-5-chloro-2-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 120712128
1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119990950
1-[1-(2,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119990956
N-[4-[4-(aminomethyl)piperidin-1-yl]sulfonyl-2-chloro-5-fluorophenyl]acetamide;hydrochloride
CID 119963730
1-[1-(2-fluoro-5-methylphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 115316506
1-[(2S)-1-(3-chloro-2-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 124574941
1-[(2R)-1-(5-bromo-2-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 124687563
1-[1-(2-bromo-5-chloro-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119991224
N-methyl-1-[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 115316522
N-[4-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-2-chloro-5-fluorophenyl]acetamide;hydrochloride
CID 120665641
1-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 113285287
N-methyl-1-[1-(2,4,6-trifluorophenyl)sulfonylpiperidin-2-yl]methanamine
CID 63249919

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-fluoro-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylphenyl]acetamide;hydrochloride?
The IUPAC name of N-[2-chloro-5-fluoro-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylphenyl]acetamide;hydrochloride (CID 119990918) is N-[2-chloro-5-fluoro-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylphenyl]acetamide;hydrochloride.
What is the SMILES notation for N-[2-chloro-5-fluoro-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylphenyl]acetamide;hydrochloride?
The canonical SMILES for N-[2-chloro-5-fluoro-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylphenyl]acetamide;hydrochloride is CNCC1CCCN1S(=O)(=O)c1cc(Cl)c(NC(C)=O)cc1F.Cl.
What is the InChIKey of N-[2-chloro-5-fluoro-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylphenyl]acetamide;hydrochloride?
The InChIKey is ALGKCHDRTNCQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFN3O3S.ClH/c1-9(20)18-13-7-12(16)14(6-11(13)15)23(21,22)19-5-3-4-10(19)8-17-2;/h6-7,10,17H,3-5,8H2,1-2H3,(H,18,20);1H.
What are the key properties of N-[2-chloro-5-fluoro-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylphenyl]acetamide;hydrochloride?
N-[2-chloro-5-fluoro-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylphenyl]acetamide;hydrochloride has a molecular weight of 400.30 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-fluoro-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylphenyl]acetamide;hydrochloride is sourced from PubChem (CID 119990918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).