(3S)-1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride

C11H14Cl2F2N2O3S — CID 119993450

IUPAC(3S)-1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride
SMILESCl.N[C@H]1CCN(S(=O)(=O)c2ccc(OC(F)F)c(Cl)c2)C1
InChIInChI=1S/C11H13ClF2N2O3S.ClH/c12-9-5-8(1-2-10(9)19-11(13)14)20(17,18)16-4-3-7(15)6-16;/h1-2,5,7,11H,3-4,6,15H2;1H/t7-;/m0./s1
InChIKeyALGJGQZUFFNRTD-FJXQXJEOSA-N
MW363.21 g/mol
LogP2.08
Rot. Bonds4

About (3S)-1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride

(3S)-1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride (PubChem CID 119993450) has the molecular formula C11H14Cl2F2N2O3S and a molecular weight of 363.21 g/mol. Its IUPAC name is (3S)-1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3S)-1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride
PubChem CID119993450
Molecular FormulaC11H14Cl2F2N2O3S
Molecular Weight363.21 g/mol
Exact Mass362.01
IUPAC Name(3S)-1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride
SMILESCl.N[C@H]1CCN(S(=O)(=O)c2ccc(OC(F)F)c(Cl)c2)C1
InChIInChI=1S/C11H13ClF2N2O3S.ClH/c12-9-5-8(1-2-10(9)19-11(13)14)20(17,18)16-4-3-7(15)6-16;/h1-2,5,7,11H,3-4,6,15H2;1H/t7-;/m0./s1
InChIKeyALGJGQZUFFNRTD-FJXQXJEOSA-N
XLogP2.08
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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]ethanamine;hydrochloride
CID 120583103
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-[4-(difluoromethoxy)-3-fluorophenyl]sulfonylpiperidin-3-amine
CID 120874368
1-(3-bromo-4-chlorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 120708379
(3R)-1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962514
(3S)-1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119993531
[4-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-cyclopentylmethanone
CID 55681773
(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962752
1-(3-chlorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119971605

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3S)-1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride (CID 119993450) is (3S)-1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3S)-1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3S)-1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride is Cl.N[C@H]1CCN(S(=O)(=O)c2ccc(OC(F)F)c(Cl)c2)C1.
What is the InChIKey of (3S)-1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride?
The InChIKey is ALGJGQZUFFNRTD-FJXQXJEOSA-N. The full InChI is InChI=1S/C11H13ClF2N2O3S.ClH/c12-9-5-8(1-2-10(9)19-11(13)14)20(17,18)16-4-3-7(15)6-16;/h1-2,5,7,11H,3-4,6,15H2;1H/t7-;/m0./s1.
What are the key properties of (3S)-1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride?
(3S)-1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride has a molecular weight of 363.21 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 119993450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).