N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide

C15H20F3N3O4S — CID 120805043

IUPACN-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCC1(CN)CCN(C(=O)CNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C15H20F3N3O4S/c1-14(9-19)6-7-21(10-14)13(22)8-20-26(23,24)12-4-2-11(3-5-12)25-15(16,17)18/h2-5,20H,6-10,19H2,1H3
InChIKeyNOOAIBDBHKWXCS-UHFFFAOYSA-N
MW395.40 g/mol
LogP1.06
Rot. Bonds6

About N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 120805043) has the molecular formula C15H20F3N3O4S and a molecular weight of 395.40 g/mol. Its IUPAC name is N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID120805043
Molecular FormulaC15H20F3N3O4S
Molecular Weight395.40 g/mol
Exact Mass395.11
IUPAC NameN-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCC1(CN)CCN(C(=O)CNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C15H20F3N3O4S/c1-14(9-19)6-7-21(10-14)13(22)8-20-26(23,24)12-4-2-11(3-5-12)25-15(16,17)18/h2-5,20H,6-10,19H2,1H3
InChIKeyNOOAIBDBHKWXCS-UHFFFAOYSA-N
XLogP1.06
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one
CID 120803909
N-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 119484362
N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride
CID 119415385
4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N-(2-methylpropyl)benzenesulfonamide;hydrochloride
CID 120804882
N-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 78770478
2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetic acid
CID 2473183
4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N-tert-butylbenzenesulfonamide;hydrochloride
CID 120808644
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
CID 120771393
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-(4-methylsulfonylphenoxy)pentan-1-one;hydrochloride
CID 120807342
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-ethylphenyl)ethanone
CID 120808109
N-(3-oxo-3-piperidin-1-ylpropyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 27658627
N-(1-amino-4-methylpentan-2-yl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetamide
CID 119586355

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 120805043) is N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide is CC1(CN)CCN(C(=O)CNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)C1.
What is the InChIKey of N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is NOOAIBDBHKWXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O4S/c1-14(9-19)6-7-21(10-14)13(22)8-20-26(23,24)12-4-2-11(3-5-12)25-15(16,17)18/h2-5,20H,6-10,19H2,1H3.
What are the key properties of N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 395.40 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 120805043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).