N-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride

C13H17ClF3N3O3S — CID 119413147

IUPACN-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
SMILESCl.N[C@@H]1CCN(C(=O)CNS(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C13H16F3N3O3S.ClH/c14-13(15,16)9-2-1-3-11(6-9)23(21,22)18-7-12(20)19-5-4-10(17)8-19;/h1-3,6,10,18H,4-5,7-8,17H2;1H/t10-;/m1./s1
InChIKeyZOIDHIAEKBYCMC-HNCPQSOCSA-N
MW387.81 g/mol
LogP0.97
Rot. Bonds4

About N-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride

N-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride (PubChem CID 119413147) has the molecular formula C13H17ClF3N3O3S and a molecular weight of 387.81 g/mol. Its IUPAC name is N-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
PubChem CID119413147
Molecular FormulaC13H17ClF3N3O3S
Molecular Weight387.81 g/mol
Exact Mass387.06
IUPAC NameN-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
SMILESCl.N[C@@H]1CCN(C(=O)CNS(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C13H16F3N3O3S.ClH/c14-13(15,16)9-2-1-3-11(6-9)23(21,22)18-7-12(20)19-5-4-10(17)8-19;/h1-3,6,10,18H,4-5,7-8,17H2;1H/t10-;/m1./s1
InChIKeyZOIDHIAEKBYCMC-HNCPQSOCSA-N
XLogP0.97
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.81
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-3-(trifluoromethyl)benzenesulfonamide
CID 119486455
1-(3-aminopyrrolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 119482994
N-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 55339531
4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
CID 152770738
(3-aminopyrrolidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119483027
N-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-3,4-diethoxybenzenesulfonamide;hydrochloride
CID 119409785
N-[2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 55359611
N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 56548815
N-[2-(2,3-dimethylpiperazin-1-yl)-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 120572220
N-[2-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzenesulfonamide
CID 90586620
N-[[1-[(3S)-3-(1,2,4-triazol-4-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 175974815
N-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 55407572

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The IUPAC name of N-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride (CID 119413147) is N-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for N-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride is Cl.N[C@@H]1CCN(C(=O)CNS(=O)(=O)c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of N-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The InChIKey is ZOIDHIAEKBYCMC-HNCPQSOCSA-N. The full InChI is InChI=1S/C13H16F3N3O3S.ClH/c14-13(15,16)9-2-1-3-11(6-9)23(21,22)18-7-12(20)19-5-4-10(17)8-19;/h1-3,6,10,18H,4-5,7-8,17H2;1H/t10-;/m1./s1.
What are the key properties of N-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride?
N-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride has a molecular weight of 387.81 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 119413147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).