1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-2,3-dimethylpiperazine

C13H17ClF2N2O3S — CID 120725618

IUPAC1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-2,3-dimethylpiperazine
SMILESCC1NCCN(S(=O)(=O)c2ccc(OC(F)F)c(Cl)c2)C1C
InChIInChI=1S/C13H17ClF2N2O3S/c1-8-9(2)18(6-5-17-8)22(19,20)10-3-4-12(11(14)7-10)21-13(15)16/h3-4,7-9,13,17H,5-6H2,1-2H3
InChIKeyQGCMHUWVWMDHMH-UHFFFAOYSA-N
MW354.81 g/mol
LogP2.31
Rot. Bonds4

About 1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-2,3-dimethylpiperazine

1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-2,3-dimethylpiperazine (PubChem CID 120725618) has the molecular formula C13H17ClF2N2O3S and a molecular weight of 354.81 g/mol. Its IUPAC name is 1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-2,3-dimethylpiperazine.

Molecular Properties

Compound Name1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-2,3-dimethylpiperazine
PubChem CID120725618
Molecular FormulaC13H17ClF2N2O3S
Molecular Weight354.81 g/mol
Exact Mass354.06
IUPAC Name1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-2,3-dimethylpiperazine
SMILESCC1NCCN(S(=O)(=O)c2ccc(OC(F)F)c(Cl)c2)C1C
InChIInChI=1S/C13H17ClF2N2O3S/c1-8-9(2)18(6-5-17-8)22(19,20)10-3-4-12(11(14)7-10)21-13(15)16/h3-4,7-9,13,17H,5-6H2,1-2H3
InChIKeyQGCMHUWVWMDHMH-UHFFFAOYSA-N
XLogP2.31
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.81
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-3-chlorophenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride
CID 120725927
1-(4-methoxy-3-methylphenyl)sulfonyl-2,3-dimethylpiperazine
CID 120725829
1-(3,5-dichlorophenyl)sulfonyl-2,3-dimethylpiperazine
CID 120726080
(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
2,3-dimethyl-1-(2,4,6-trichlorophenyl)sulfonylpiperazine
CID 120725706
(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
2,3-dimethyl-1-(2,4,6-trichlorophenyl)sulfonylpiperazine;hydrochloride
CID 120725705
1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2,3-dimethylpiperazine
CID 120726084

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-2,3-dimethylpiperazine?
The IUPAC name of 1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-2,3-dimethylpiperazine (CID 120725618) is 1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-2,3-dimethylpiperazine.
What is the SMILES notation for 1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-2,3-dimethylpiperazine?
The canonical SMILES for 1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-2,3-dimethylpiperazine is CC1NCCN(S(=O)(=O)c2ccc(OC(F)F)c(Cl)c2)C1C.
What is the InChIKey of 1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-2,3-dimethylpiperazine?
The InChIKey is QGCMHUWVWMDHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF2N2O3S/c1-8-9(2)18(6-5-17-8)22(19,20)10-3-4-12(11(14)7-10)21-13(15)16/h3-4,7-9,13,17H,5-6H2,1-2H3.
What are the key properties of 1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-2,3-dimethylpiperazine?
1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-2,3-dimethylpiperazine has a molecular weight of 354.81 g/mol, XLogP of 2.31, 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-2,3-dimethylpiperazine is sourced from PubChem (CID 120725618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).