(2S,3R)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(dimethylsulfamoylamino)-4,4-difluoropyrrolidine;hydrochloride

C13H18Cl2F3N3O2S — CID 155025734

IUPAC(2S,3R)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(dimethylsulfamoylamino)-4,4-difluoropyrrolidine;hydrochloride
SMILESCN(C)S(=O)(=O)N[C@@H]1[C@H](Cc2cccc(Cl)c2F)NCC1(F)F.Cl
InChIInChI=1S/C13H17ClF3N3O2S.ClH/c1-20(2)23(21,22)19-12-10(18-7-13(12,16)17)6-8-4-3-5-9(14)11(8)15;/h3-5,10,12,18-19H,6-7H2,1-2H3;1H/t10-,12+;/m0./s1
InChIKeyJDVKWLDPBHWNRA-XOZOLZJESA-N
MW408.27 g/mol
LogP1.82
Rot. Bonds5

About (2S,3R)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(dimethylsulfamoylamino)-4,4-difluoropyrrolidine;hydrochloride

(2S,3R)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(dimethylsulfamoylamino)-4,4-difluoropyrrolidine;hydrochloride (PubChem CID 155025734) has the molecular formula C13H18Cl2F3N3O2S and a molecular weight of 408.27 g/mol. Its IUPAC name is (2S,3R)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(dimethylsulfamoylamino)-4,4-difluoropyrrolidine;hydrochloride.

Molecular Properties

Compound Name(2S,3R)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(dimethylsulfamoylamino)-4,4-difluoropyrrolidine;hydrochloride
PubChem CID155025734
Molecular FormulaC13H18Cl2F3N3O2S
Molecular Weight408.27 g/mol
Exact Mass407.04
IUPAC Name(2S,3R)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(dimethylsulfamoylamino)-4,4-difluoropyrrolidine;hydrochloride
SMILESCN(C)S(=O)(=O)N[C@@H]1[C@H](Cc2cccc(Cl)c2F)NCC1(F)F.Cl
InChIInChI=1S/C13H17ClF3N3O2S.ClH/c1-20(2)23(21,22)19-12-10(18-7-13(12,16)17)6-8-4-3-5-9(14)11(8)15;/h3-5,10,12,18-19H,6-7H2,1-2H3;1H/t10-,12+;/m0./s1
InChIKeyJDVKWLDPBHWNRA-XOZOLZJESA-N
XLogP1.82
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.27
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(dimethylsulfamoylamino)-4,4-difluoropyrrolidine;hydrochloride?
The IUPAC name of (2S,3R)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(dimethylsulfamoylamino)-4,4-difluoropyrrolidine;hydrochloride (CID 155025734) is (2S,3R)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(dimethylsulfamoylamino)-4,4-difluoropyrrolidine;hydrochloride.
What is the SMILES notation for (2S,3R)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(dimethylsulfamoylamino)-4,4-difluoropyrrolidine;hydrochloride?
The canonical SMILES for (2S,3R)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(dimethylsulfamoylamino)-4,4-difluoropyrrolidine;hydrochloride is CN(C)S(=O)(=O)N[C@@H]1[C@H](Cc2cccc(Cl)c2F)NCC1(F)F.Cl.
What is the InChIKey of (2S,3R)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(dimethylsulfamoylamino)-4,4-difluoropyrrolidine;hydrochloride?
The InChIKey is JDVKWLDPBHWNRA-XOZOLZJESA-N. The full InChI is InChI=1S/C13H17ClF3N3O2S.ClH/c1-20(2)23(21,22)19-12-10(18-7-13(12,16)17)6-8-4-3-5-9(14)11(8)15;/h3-5,10,12,18-19H,6-7H2,1-2H3;1H/t10-,12+;/m0./s1.
What are the key properties of (2S,3R)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(dimethylsulfamoylamino)-4,4-difluoropyrrolidine;hydrochloride?
(2S,3R)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(dimethylsulfamoylamino)-4,4-difluoropyrrolidine;hydrochloride has a molecular weight of 408.27 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(dimethylsulfamoylamino)-4,4-difluoropyrrolidine;hydrochloride is sourced from PubChem (CID 155025734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).