1-[1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride

C13H17Cl2F3N2O2S — CID 119977513

IUPAC1-[1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
SMILESCNCC1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)C1.Cl
InChIInChI=1S/C13H16ClF3N2O2S.ClH/c1-18-7-9-4-5-19(8-9)22(20,21)12-6-10(13(15,16)17)2-3-11(12)14;/h2-3,6,9,18H,4-5,7-8H2,1H3;1H
InChIKeyLTDZSJKIFCFKGS-UHFFFAOYSA-N
MW393.26 g/mol
LogP3.01
Rot. Bonds4

About 1-[1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride

1-[1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride (PubChem CID 119977513) has the molecular formula C13H17Cl2F3N2O2S and a molecular weight of 393.26 g/mol. Its IUPAC name is 1-[1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-[1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
PubChem CID119977513
Molecular FormulaC13H17Cl2F3N2O2S
Molecular Weight393.26 g/mol
Exact Mass392.03
IUPAC Name1-[1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
SMILESCNCC1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)C1.Cl
InChIInChI=1S/C13H16ClF3N2O2S.ClH/c1-18-7-9-4-5-19(8-9)22(20,21)12-6-10(13(15,16)17)2-3-11(12)14;/h2-3,6,9,18H,4-5,7-8H2,1H3;1H
InChIKeyLTDZSJKIFCFKGS-UHFFFAOYSA-N
XLogP3.01
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.26
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962428
1-[1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-N-methylmethanamine
CID 119978495
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-N-(cyclopropylmethyl)piperidin-4-amine
CID 119987431
1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977593
1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977697
N-methyl-1-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanamine
CID 119978068
1-[1-(3-chloro-2-fluorophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 63263968
N-tert-butyl-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 4848895
1-[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 119977842
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine chloride
CID 53351945
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylazetidin-3-ol
CID 63105321
1-[1-(3-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 63263835

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride?
The IUPAC name of 1-[1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride (CID 119977513) is 1-[1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride.
What is the SMILES notation for 1-[1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride?
The canonical SMILES for 1-[1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride is CNCC1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)C1.Cl.
What is the InChIKey of 1-[1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride?
The InChIKey is LTDZSJKIFCFKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3N2O2S.ClH/c1-18-7-9-4-5-19(8-9)22(20,21)12-6-10(13(15,16)17)2-3-11(12)14;/h2-3,6,9,18H,4-5,7-8H2,1H3;1H.
What are the key properties of 1-[1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride?
1-[1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride has a molecular weight of 393.26 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride is sourced from PubChem (CID 119977513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).