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

C13H17N3O2S — CID 63264321

IUPAC2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESCNCC1CCN(S(=O)(=O)c2ccccc2C#N)C1
InChIInChI=1S/C13H17N3O2S/c1-15-9-11-6-7-16(10-11)19(17,18)13-5-3-2-4-12(13)8-14/h2-5,11,15H,6-7,9-10H2,1H3
InChIKeyMNTZRUYQQMHQPP-UHFFFAOYSA-N
MW279.36 g/mol
LogP0.79
Rot. Bonds4

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

2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile (PubChem CID 63264321) has the molecular formula C13H17N3O2S and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
PubChem CID63264321
Molecular FormulaC13H17N3O2S
Molecular Weight279.36 g/mol
Exact Mass279.10
IUPAC Name2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESCNCC1CCN(S(=O)(=O)c2ccccc2C#N)C1
InChIInChI=1S/C13H17N3O2S/c1-15-9-11-6-7-16(10-11)19(17,18)13-5-3-2-4-12(13)8-14/h2-5,11,15H,6-7,9-10H2,1H3
InChIKeyMNTZRUYQQMHQPP-UHFFFAOYSA-N
XLogP0.79
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-aminopiperidin-1-yl)sulfonylbenzonitrile
CID 43096470
methyl 2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 63264152
2-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 62358133
N-methyl-1-(1-naphthalen-1-ylsulfonylpiperidin-3-yl)methanamine
CID 119961093
1-[1-(2-bromophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 61203801
1-[1-(2-fluoro-3-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 120709661
1-[1-(3-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 63263835
1-[1-(3-chloro-2-fluorophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 63263968
1-[1-(3-fluoro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 115752373
2-(3-methyl-4-oxopiperidin-1-yl)sulfonylbenzonitrile
CID 114500080
N-methyl-1-(1-quinolin-8-ylsulfonylpyrrolidin-3-yl)methanamine
CID 119977492
3-methyl-4-[(3S)-3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 124678602

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile (CID 63264321) is 2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile is CNCC1CCN(S(=O)(=O)c2ccccc2C#N)C1.
What is the InChIKey of 2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
The InChIKey is MNTZRUYQQMHQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-15-9-11-6-7-16(10-11)19(17,18)13-5-3-2-4-12(13)8-14/h2-5,11,15H,6-7,9-10H2,1H3.
What are the key properties of 2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile has a molecular weight of 279.36 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 63264321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).