4-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-3-chlorobenzonitrile

C12H14ClN3O2S — CID 103576327

IUPAC4-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-3-chlorobenzonitrile
SMILESCC1CN(S(=O)(=O)c2ccc(C#N)cc2Cl)CC1N
InChIInChI=1S/C12H14ClN3O2S/c1-8-6-16(7-11(8)15)19(17,18)12-3-2-9(5-14)4-10(12)13/h2-4,8,11H,6-7,15H2,1H3
InChIKeyFNMYUELBQVBVPF-UHFFFAOYSA-N
MW299.78 g/mol
LogP1.18
Rot. Bonds2

About 4-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-3-chlorobenzonitrile

4-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-3-chlorobenzonitrile (PubChem CID 103576327) has the molecular formula C12H14ClN3O2S and a molecular weight of 299.78 g/mol. Its IUPAC name is 4-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-3-chlorobenzonitrile
PubChem CID103576327
Molecular FormulaC12H14ClN3O2S
Molecular Weight299.78 g/mol
Exact Mass299.05
IUPAC Name4-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-3-chlorobenzonitrile
SMILESCC1CN(S(=O)(=O)c2ccc(C#N)cc2Cl)CC1N
InChIInChI=1S/C12H14ClN3O2S/c1-8-6-16(7-11(8)15)19(17,18)12-3-2-9(5-14)4-10(12)13/h2-4,8,11H,6-7,15H2,1H3
InChIKeyFNMYUELBQVBVPF-UHFFFAOYSA-N
XLogP1.18
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-amino-4-methylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 103576455
3-chloro-4-(2-methylthiomorpholin-4-yl)sulfonylbenzonitrile
CID 103989359
3-chloro-4-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]sulfonylbenzonitrile
CID 102932852
3-chloro-4-(4-propan-2-ylpiperidin-1-yl)sulfonylbenzonitrile
CID 58394684
3-chloro-4-[4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 120875104
3-(4-amino-3-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile;hydrochloride
CID 119984082
1-(2-chloro-4-cyanophenyl)sulfonylpyrrolidine-3-carboxamide
CID 103989366
1-(2-chloro-5-fluorophenyl)sulfonyl-4-methylpyrrolidin-3-amine;hydrochloride
CID 120585521
1-(5-chloro-2-methylphenyl)sulfonyl-4-methylpyrrolidin-3-amine
CID 103576451
1-(2-chloro-4-methylphenyl)sulfonyl-3-methylpiperidin-4-amine
CID 79868073
3-chloro-4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 103989320
3-chloro-4-[2-(hydroxymethyl)-3-methylpiperidin-1-yl]sulfonylbenzonitrile
CID 110018953

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-3-chlorobenzonitrile?
The IUPAC name of 4-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-3-chlorobenzonitrile (CID 103576327) is 4-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-3-chlorobenzonitrile.
What is the SMILES notation for 4-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-3-chlorobenzonitrile?
The canonical SMILES for 4-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-3-chlorobenzonitrile is CC1CN(S(=O)(=O)c2ccc(C#N)cc2Cl)CC1N.
What is the InChIKey of 4-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-3-chlorobenzonitrile?
The InChIKey is FNMYUELBQVBVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2S/c1-8-6-16(7-11(8)15)19(17,18)12-3-2-9(5-14)4-10(12)13/h2-4,8,11H,6-7,15H2,1H3.
What are the key properties of 4-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-3-chlorobenzonitrile?
4-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-3-chlorobenzonitrile has a molecular weight of 299.78 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-3-chlorobenzonitrile is sourced from PubChem (CID 103576327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).