1-[1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride

C13H18Cl2F2N2O3S — CID 120583103

IUPAC1-[1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride
SMILESCC(N)C1CCN(S(=O)(=O)c2ccc(OC(F)F)c(Cl)c2)C1.Cl
InChIInChI=1S/C13H17ClF2N2O3S.ClH/c1-8(17)9-4-5-18(7-9)22(19,20)10-2-3-12(11(14)6-10)21-13(15)16;/h2-3,6,8-9,13H,4-5,7,17H2,1H3;1H
InChIKeyXCPHALPYNPOEGE-UHFFFAOYSA-N
MW391.27 g/mol
LogP2.72
Rot. Bonds5

About 1-[1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride

1-[1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride (PubChem CID 120583103) has the molecular formula C13H18Cl2F2N2O3S and a molecular weight of 391.27 g/mol. Its IUPAC name is 1-[1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride.

Molecular Properties

Compound Name1-[1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride
PubChem CID120583103
Molecular FormulaC13H18Cl2F2N2O3S
Molecular Weight391.27 g/mol
Exact Mass390.04
IUPAC Name1-[1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride
SMILESCC(N)C1CCN(S(=O)(=O)c2ccc(OC(F)F)c(Cl)c2)C1.Cl
InChIInChI=1S/C13H17ClF2N2O3S.ClH/c1-8(17)9-4-5-18(7-9)22(19,20)10-2-3-12(11(14)6-10)21-13(15)16;/h2-3,6,8-9,13H,4-5,7,17H2,1H3;1H
InChIKeyXCPHALPYNPOEGE-UHFFFAOYSA-N
XLogP2.72
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride
CID 119993450
(3R)-1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine
CID 115301754
(3R)-1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpiperidin-3-amine
CID 102977579
1-[1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 119977546
1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-N-methylpiperidin-3-amine;hydrochloride
CID 120714814
1-[1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine
CID 103976043
1-[1-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride
CID 120582967
1-[1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]ethanamine
CID 103976185
1-[1-(4-ethylphenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride
CID 120583154
1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-3-methylpyrrolidin-3-ol
CID 103871459
1-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine
CID 120582971
[4-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-cyclopentylmethanone
CID 55681773

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride?
The IUPAC name of 1-[1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride (CID 120583103) is 1-[1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride.
What is the SMILES notation for 1-[1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride?
The canonical SMILES for 1-[1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride is CC(N)C1CCN(S(=O)(=O)c2ccc(OC(F)F)c(Cl)c2)C1.Cl.
What is the InChIKey of 1-[1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride?
The InChIKey is XCPHALPYNPOEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF2N2O3S.ClH/c1-8(17)9-4-5-18(7-9)22(19,20)10-2-3-12(11(14)6-10)21-13(15)16;/h2-3,6,8-9,13H,4-5,7,17H2,1H3;1H.
What are the key properties of 1-[1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride?
1-[1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride has a molecular weight of 391.27 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride is sourced from PubChem (CID 120583103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).