1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-3-methylpyrrolidin-3-ol

C12H14ClF2NO4S — CID 103871459

IUPAC1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-3-methylpyrrolidin-3-ol
SMILESCC1(O)CCN(S(=O)(=O)c2ccc(OC(F)F)c(Cl)c2)C1
InChIInChI=1S/C12H14ClF2NO4S/c1-12(17)4-5-16(7-12)21(18,19)8-2-3-10(9(13)6-8)20-11(14)15/h2-3,6,11,17H,4-5,7H2,1H3
InChIKeyQBVKMYKFBAYHEW-UHFFFAOYSA-N
MW341.76 g/mol
LogP2.09
Rot. Bonds4

About 1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-3-methylpyrrolidin-3-ol

1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-3-methylpyrrolidin-3-ol (PubChem CID 103871459) has the molecular formula C12H14ClF2NO4S and a molecular weight of 341.76 g/mol. Its IUPAC name is 1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-3-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-3-methylpyrrolidin-3-ol
PubChem CID103871459
Molecular FormulaC12H14ClF2NO4S
Molecular Weight341.76 g/mol
Exact Mass341.03
IUPAC Name1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-3-methylpyrrolidin-3-ol
SMILESCC1(O)CCN(S(=O)(=O)c2ccc(OC(F)F)c(Cl)c2)C1
InChIInChI=1S/C12H14ClF2NO4S/c1-12(17)4-5-16(7-12)21(18,19)8-2-3-10(9(13)6-8)20-11(14)15/h2-3,6,11,17H,4-5,7H2,1H3
InChIKeyQBVKMYKFBAYHEW-UHFFFAOYSA-N
XLogP2.09
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.76
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperidin-3-ol
CID 115872336
1-(3,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103871361
1-(3-bromo-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103871388
(3R)-1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine
CID 115301754
(3S)-1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride
CID 119993450
[4-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-cyclopentylmethanone
CID 55681773
(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-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-N-methylpiperidin-3-amine;hydrochloride
CID 120714814
1-[1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 119977546
1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-2,3-dimethylpiperazine
CID 120725618
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3-methylpyrrolidin-3-ol
CID 103871391

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-3-methylpyrrolidin-3-ol?
The IUPAC name of 1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-3-methylpyrrolidin-3-ol (CID 103871459) is 1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-3-methylpyrrolidin-3-ol.
What is the SMILES notation for 1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-3-methylpyrrolidin-3-ol?
The canonical SMILES for 1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-3-methylpyrrolidin-3-ol is CC1(O)CCN(S(=O)(=O)c2ccc(OC(F)F)c(Cl)c2)C1.
What is the InChIKey of 1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-3-methylpyrrolidin-3-ol?
The InChIKey is QBVKMYKFBAYHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF2NO4S/c1-12(17)4-5-16(7-12)21(18,19)8-2-3-10(9(13)6-8)20-11(14)15/h2-3,6,11,17H,4-5,7H2,1H3.
What are the key properties of 1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-3-methylpyrrolidin-3-ol?
1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-3-methylpyrrolidin-3-ol has a molecular weight of 341.76 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-3-methylpyrrolidin-3-ol is sourced from PubChem (CID 103871459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).