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

C14H18F3N3O4S — CID 119484362

IUPACN-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESNCC1CCN(C(=O)CNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C14H18F3N3O4S/c15-14(16,17)24-11-1-3-12(4-2-11)25(22,23)19-8-13(21)20-6-5-10(7-18)9-20/h1-4,10,19H,5-9,18H2
InChIKeyCTRYPNSESXBGQG-UHFFFAOYSA-N
MW381.38 g/mol
LogP0.67
Rot. Bonds6

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

N-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 119484362) has the molecular formula C14H18F3N3O4S and a molecular weight of 381.38 g/mol. Its IUPAC name is N-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID119484362
Molecular FormulaC14H18F3N3O4S
Molecular Weight381.38 g/mol
Exact Mass381.10
IUPAC NameN-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESNCC1CCN(C(=O)CNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C14H18F3N3O4S/c15-14(16,17)24-11-1-3-12(4-2-11)25(22,23)19-8-13(21)20-6-5-10(7-18)9-20/h1-4,10,19H,5-9,18H2
InChIKeyCTRYPNSESXBGQG-UHFFFAOYSA-N
XLogP0.67
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 120805043
N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride
CID 119415385
N-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 78770478
N-[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 119485949
2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetic acid
CID 2473183
N-(1-amino-2-cyclopropylpropan-2-yl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetamide;hydrochloride
CID 119573275
N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-3-(trifluoromethyl)benzenesulfonamide
CID 119486455
N-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119413147
N-(3-oxo-3-piperidin-1-ylpropyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 27658627
1-(3-aminopiperidin-1-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone;hydrochloride
CID 119381637
N-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-3,4-diethoxybenzenesulfonamide;hydrochloride
CID 119409785
N-(2-cyclopropyl-2-hydroxypropyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 90499413

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 119484362) is N-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide is NCC1CCN(C(=O)CNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)C1.
What is the InChIKey of N-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is CTRYPNSESXBGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O4S/c15-14(16,17)24-11-1-3-12(4-2-11)25(22,23)19-8-13(21)20-6-5-10(7-18)9-20/h1-4,10,19H,5-9,18H2.
What are the key properties of N-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 381.38 g/mol, XLogP of 0.67, 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)pyrrolidin-1-yl]-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 119484362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).