1-[1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine

C13H17ClF2N2O3S — CID 119977546

IUPAC1-[1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine
SMILESCNCC1CCN(S(=O)(=O)c2ccc(OC(F)F)c(Cl)c2)C1
InChIInChI=1S/C13H17ClF2N2O3S/c1-17-7-9-4-5-18(8-9)22(19,20)10-2-3-12(11(14)6-10)21-13(15)16/h2-3,6,9,13,17H,4-5,7-8H2,1H3
InChIKeySMTJKHGVZBRGTG-UHFFFAOYSA-N
MW354.81 g/mol
LogP2.17
Rot. Bonds6

About 1-[1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine

1-[1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine (PubChem CID 119977546) has the molecular formula C13H17ClF2N2O3S and a molecular weight of 354.81 g/mol. Its IUPAC name is 1-[1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine
PubChem CID119977546
Molecular FormulaC13H17ClF2N2O3S
Molecular Weight354.81 g/mol
Exact Mass354.06
IUPAC Name1-[1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine
SMILESCNCC1CCN(S(=O)(=O)c2ccc(OC(F)F)c(Cl)c2)C1
InChIInChI=1S/C13H17ClF2N2O3S/c1-17-7-9-4-5-18(8-9)22(19,20)10-2-3-12(11(14)6-10)21-13(15)16/h2-3,6,9,13,17H,4-5,7-8H2,1H3
InChIKeySMTJKHGVZBRGTG-UHFFFAOYSA-N
XLogP2.17
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.81
LogP ≤ 52.17
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
(3S)-1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride
CID 119993450
1-[1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 63264060
1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-N-methylpiperidin-3-amine;hydrochloride
CID 120714814
(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-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977752
1-[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 55168097
1-[1-(3,5-dichlorophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 63264275
1-[1-(3,5-dichlorophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977516
2-chloro-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 115752381
N-methyl-1-[1-(3-methyl-4-propan-2-yloxyphenyl)sulfonylpiperidin-3-yl]methanamine;hydrochloride
CID 119960899

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine (CID 119977546) is 1-[1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine is CNCC1CCN(S(=O)(=O)c2ccc(OC(F)F)c(Cl)c2)C1.
What is the InChIKey of 1-[1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine?
The InChIKey is SMTJKHGVZBRGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF2N2O3S/c1-17-7-9-4-5-18(8-9)22(19,20)10-2-3-12(11(14)6-10)21-13(15)16/h2-3,6,9,13,17H,4-5,7-8H2,1H3.
What are the key properties of 1-[1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine?
1-[1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine has a molecular weight of 354.81 g/mol, XLogP of 2.17, 6 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]-N-methylmethanamine is sourced from PubChem (CID 119977546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).