3-chloro-4-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile

C13H16ClN3O2S — CID 99617701

IUPAC3-chloro-4-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESCNC[C@H]1CCCN1S(=O)(=O)c1ccc(C#N)cc1Cl
InChIInChI=1S/C13H16ClN3O2S/c1-16-9-11-3-2-6-17(11)20(18,19)13-5-4-10(8-15)7-12(13)14/h4-5,7,11,16H,2-3,6,9H2,1H3/t11-/m1/s1
InChIKeyXUNYZNFOZNTBJM-LLVKDONJSA-N
MW313.81 g/mol
LogP1.58
Rot. Bonds4

About 3-chloro-4-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile

3-chloro-4-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile (PubChem CID 99617701) has the molecular formula C13H16ClN3O2S and a molecular weight of 313.81 g/mol. Its IUPAC name is 3-chloro-4-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
PubChem CID99617701
Molecular FormulaC13H16ClN3O2S
Molecular Weight313.81 g/mol
Exact Mass313.07
IUPAC Name3-chloro-4-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESCNC[C@H]1CCCN1S(=O)(=O)c1ccc(C#N)cc1Cl
InChIInChI=1S/C13H16ClN3O2S/c1-16-9-11-3-2-6-17(11)20(18,19)13-5-4-10(8-15)7-12(13)14/h4-5,7,11,16H,2-3,6,9H2,1H3/t11-/m1/s1
InChIKeyXUNYZNFOZNTBJM-LLVKDONJSA-N
XLogP1.58
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 119990836
3-[1-(2-chloro-4-cyanophenyl)sulfonylpyrrolidin-2-yl]propanoic acid
CID 136551389
2-chloro-4-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 124604581
3-chloro-4-[2-(hydroxymethyl)-3-methylpiperidin-1-yl]sulfonylbenzonitrile
CID 110018953
4-chloro-3-(2-ethylazepan-1-yl)sulfonylbenzonitrile
CID 104689863
1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119990950
3-chloro-4-[4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 120875104
1-[(2S)-1-(3-chloro-2-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 124574941
N-methyl-1-[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 115316522
1-[1-(2,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119990956
1-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 113285287
1-[1-(4-bromo-5-chloro-2-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 120712128

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 3-chloro-4-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile (CID 99617701) is 3-chloro-4-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-chloro-4-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-chloro-4-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile is CNC[C@H]1CCCN1S(=O)(=O)c1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
The InChIKey is XUNYZNFOZNTBJM-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16ClN3O2S/c1-16-9-11-3-2-6-17(11)20(18,19)13-5-4-10(8-15)7-12(13)14/h4-5,7,11,16H,2-3,6,9H2,1H3/t11-/m1/s1.
What are the key properties of 3-chloro-4-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
3-chloro-4-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile has a molecular weight of 313.81 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 99617701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).