N-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2,2,2-trifluoroacetamide

C14H18F3N3O3S — CID 120778234

IUPACN-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2,2,2-trifluoroacetamide
SMILESCC1(CN)CCN(S(=O)(=O)c2ccc(NC(=O)C(F)(F)F)cc2)C1
InChIInChI=1S/C14H18F3N3O3S/c1-13(8-18)6-7-20(9-13)24(22,23)11-4-2-10(3-5-11)19-12(21)14(15,16)17/h2-5H,6-9,18H2,1H3,(H,19,21)
InChIKeyQBTKYHXCZXKNKK-UHFFFAOYSA-N
MW365.38 g/mol
LogP1.55
Rot. Bonds4

About N-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2,2,2-trifluoroacetamide

N-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2,2,2-trifluoroacetamide (PubChem CID 120778234) has the molecular formula C14H18F3N3O3S and a molecular weight of 365.38 g/mol. Its IUPAC name is N-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2,2,2-trifluoroacetamide
PubChem CID120778234
Molecular FormulaC14H18F3N3O3S
Molecular Weight365.38 g/mol
Exact Mass365.10
IUPAC NameN-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2,2,2-trifluoroacetamide
SMILESCC1(CN)CCN(S(=O)(=O)c2ccc(NC(=O)C(F)(F)F)cc2)C1
InChIInChI=1S/C14H18F3N3O3S/c1-13(8-18)6-7-20(9-13)24(22,23)11-4-2-10(3-5-11)19-12(21)14(15,16)17/h2-5H,6-9,18H2,1H3,(H,19,21)
InChIKeyQBTKYHXCZXKNKK-UHFFFAOYSA-N
XLogP1.55
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-N-(2,2,2-trifluoroethyl)benzamide
CID 120777238
[3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777409
[3-methyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777223
[1-(benzenesulfonyl)-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777513
N-[5-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylphenyl]acetamide
CID 120777604
[3-methyl-1-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120778301
N-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-N-methylacetamide;hydrochloride
CID 120777447
ethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 120777681
4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzonitrile
CID 120777230
[1-(3,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
CID 120777526
N-[4-(4-chloropiperazin-1-yl)sulfonylphenyl]-2,2,2-trifluoroacetamide
CID 122549445
methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-fluorobenzoate
CID 120777942

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2,2,2-trifluoroacetamide (CID 120778234) is N-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2,2,2-trifluoroacetamide is CC1(CN)CCN(S(=O)(=O)c2ccc(NC(=O)C(F)(F)F)cc2)C1.
What is the InChIKey of N-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2,2,2-trifluoroacetamide?
The InChIKey is QBTKYHXCZXKNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O3S/c1-13(8-18)6-7-20(9-13)24(22,23)11-4-2-10(3-5-11)19-12(21)14(15,16)17/h2-5H,6-9,18H2,1H3,(H,19,21).
What are the key properties of N-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2,2,2-trifluoroacetamide?
N-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2,2,2-trifluoroacetamide has a molecular weight of 365.38 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 120778234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).