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

C13H16ClN3O2S — CID 124604581

IUPAC2-chloro-4-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESCNC[C@@H]1CCCN1S(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H16ClN3O2S/c1-16-9-11-3-2-6-17(11)20(18,19)12-5-4-10(8-15)13(14)7-12/h4-5,7,11,16H,2-3,6,9H2,1H3/t11-/m0/s1
InChIKeyNUKKPYRHQOYEKA-NSHDSACASA-N
MW313.81 g/mol
LogP1.58
Rot. Bonds4

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

2-chloro-4-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile (PubChem CID 124604581) has the molecular formula C13H16ClN3O2S and a molecular weight of 313.81 g/mol. Its IUPAC name is 2-chloro-4-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
PubChem CID124604581
Molecular FormulaC13H16ClN3O2S
Molecular Weight313.81 g/mol
Exact Mass313.07
IUPAC Name2-chloro-4-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESCNC[C@@H]1CCCN1S(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H16ClN3O2S/c1-16-9-11-3-2-6-17(11)20(18,19)12-5-4-10(8-15)13(14)7-12/h4-5,7,11,16H,2-3,6,9H2,1H3/t11-/m0/s1
InChIKeyNUKKPYRHQOYEKA-NSHDSACASA-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

2-chloro-4-(2-ethylazepan-1-yl)sulfonylbenzonitrile
CID 115642626
2-chloro-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 115752381
2-chloro-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 119961304
1-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 113285287
3-chloro-4-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 99617701
(2R)-1-(3-chloro-4-cyanophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 103862708
4-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylbenzonitrile
CID 106833218
1-[1-(3,4-dimethylphenyl)sulfonylpiperidin-2-yl]-N-methylmethanamine
CID 63249776
N-methyl-1-[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 115316522
2-chloro-4-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]sulfonylbenzonitrile
CID 94025265
2-chloro-4-(3-ethylpiperidin-1-yl)sulfonylbenzonitrile
CID 47206307
2-methyl-5-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylisoindole-1,3-dione;hydrochloride
CID 119991239

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-chloro-4-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile (CID 124604581) is 2-chloro-4-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-chloro-4-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-chloro-4-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile is CNC[C@@H]1CCCN1S(=O)(=O)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
The InChIKey is NUKKPYRHQOYEKA-NSHDSACASA-N. The full InChI is InChI=1S/C13H16ClN3O2S/c1-16-9-11-3-2-6-17(11)20(18,19)12-5-4-10(8-15)13(14)7-12/h4-5,7,11,16H,2-3,6,9H2,1H3/t11-/m0/s1.
What are the key properties of 2-chloro-4-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
2-chloro-4-[(2S)-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 2-chloro-4-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 124604581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).