1-[4-(aminomethyl)-2-methylphenyl]sulfonylpyrrolidine-2-carboxamide

C13H19N3O3S — CID 106996648

IUPAC1-[4-(aminomethyl)-2-methylphenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCc1cc(CN)ccc1S(=O)(=O)N1CCCC1C(N)=O
InChIInChI=1S/C13H19N3O3S/c1-9-7-10(8-14)4-5-12(9)20(18,19)16-6-2-3-11(16)13(15)17/h4-5,7,11H,2-3,6,8,14H2,1H3,(H2,15,17)
InChIKeyJMRQDGFLMUIEEH-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.09
Rot. Bonds4

About 1-[4-(aminomethyl)-2-methylphenyl]sulfonylpyrrolidine-2-carboxamide

1-[4-(aminomethyl)-2-methylphenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 106996648) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 1-[4-(aminomethyl)-2-methylphenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[4-(aminomethyl)-2-methylphenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID106996648
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name1-[4-(aminomethyl)-2-methylphenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCc1cc(CN)ccc1S(=O)(=O)N1CCCC1C(N)=O
InChIInChI=1S/C13H19N3O3S/c1-9-7-10(8-14)4-5-12(9)20(18,19)16-6-2-3-11(16)13(15)17/h4-5,7,11H,2-3,6,8,14H2,1H3,(H2,15,17)
InChIKeyJMRQDGFLMUIEEH-UHFFFAOYSA-N
XLogP0.09
TPSA106.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[4-(aminomethyl)-2-methylphenyl]sulfonylpiperidin-2-yl]methanol
CID 106996722
1-(2-amino-4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 43258628
[1-[4-(aminomethyl)-2-methylphenyl]sulfonylpiperidin-3-yl]methanol
CID 106996739
1-(4-bromo-2-ethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 6735653
[3-methyl-4-(4-methylpiperidin-1-yl)sulfonylphenyl]methanamine
CID 106996541
1-(5-bromo-2-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 60660626
1-(3-amino-2-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 43096916
1-(4-propylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 3790655
4-[(2R)-2-carbamoylpyrrolidin-1-yl]sulfonyl-3-chlorobenzoic acid
CID 146131026
4-(2-carbamoylpyrrolidin-1-yl)sulfonyl-5-methylthiophene-2-carboxylic acid
CID 63328505
5-(2-carbamoylpyrrolidin-1-yl)sulfonyl-2-methylbenzoic acid
CID 43079082
[3-methyl-4-(2,3,5-trimethylpiperidin-1-yl)sulfonylphenyl]methanamine
CID 106997178

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)-2-methylphenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[4-(aminomethyl)-2-methylphenyl]sulfonylpyrrolidine-2-carboxamide (CID 106996648) is 1-[4-(aminomethyl)-2-methylphenyl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[4-(aminomethyl)-2-methylphenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[4-(aminomethyl)-2-methylphenyl]sulfonylpyrrolidine-2-carboxamide is Cc1cc(CN)ccc1S(=O)(=O)N1CCCC1C(N)=O.
What is the InChIKey of 1-[4-(aminomethyl)-2-methylphenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is JMRQDGFLMUIEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-9-7-10(8-14)4-5-12(9)20(18,19)16-6-2-3-11(16)13(15)17/h4-5,7,11H,2-3,6,8,14H2,1H3,(H2,15,17).
What are the key properties of 1-[4-(aminomethyl)-2-methylphenyl]sulfonylpyrrolidine-2-carboxamide?
1-[4-(aminomethyl)-2-methylphenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 297.38 g/mol, XLogP of 0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)-2-methylphenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 106996648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).