5-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide

C14H21N3O3S — CID 120777392

IUPAC5-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C)(CN)C2)cc1C(N)=O
InChIInChI=1S/C14H21N3O3S/c1-10-3-4-11(7-12(10)13(16)18)21(19,20)17-6-5-14(2,8-15)9-17/h3-4,7H,5-6,8-9,15H2,1-2H3,(H2,16,18)
InChIKeyUXVBNZBBPVPOFJ-UHFFFAOYSA-N
MW311.41 g/mol
LogP0.45
Rot. Bonds4

About 5-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide

5-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide (PubChem CID 120777392) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 5-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide.

Molecular Properties

Compound Name5-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide
PubChem CID120777392
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name5-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C)(CN)C2)cc1C(N)=O
InChIInChI=1S/C14H21N3O3S/c1-10-3-4-11(7-12(10)13(16)18)21(19,20)17-6-5-14(2,8-15)9-17/h3-4,7H,5-6,8-9,15H2,1-2H3,(H2,16,18)
InChIKeyUXVBNZBBPVPOFJ-UHFFFAOYSA-N
XLogP0.45
TPSA106.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylphenyl]acetamide
CID 120777604
[1-(3-fluoro-4-methylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777837
[3-methyl-1-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120778301
[3-methyl-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 120777216
[1-(3,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
CID 120777526
methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-fluorobenzoate
CID 120777942
1-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 120777678
[3-methyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777223
1-[6-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone;hydrochloride
CID 120777741
4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide;hydrochloride
CID 120778149
ethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 120777681
ethyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoate
CID 120778304

Frequently Asked Questions

What is the IUPAC name of 5-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide?
The IUPAC name of 5-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide (CID 120777392) is 5-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide.
What is the SMILES notation for 5-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide?
The canonical SMILES for 5-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide is Cc1ccc(S(=O)(=O)N2CCC(C)(CN)C2)cc1C(N)=O.
What is the InChIKey of 5-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide?
The InChIKey is UXVBNZBBPVPOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-10-3-4-11(7-12(10)13(16)18)21(19,20)17-6-5-14(2,8-15)9-17/h3-4,7H,5-6,8-9,15H2,1-2H3,(H2,16,18).
What are the key properties of 5-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide?
5-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide has a molecular weight of 311.41 g/mol, XLogP of 0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide is sourced from PubChem (CID 120777392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).