1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-N-methylpiperidin-3-amine;hydrochloride

C13H18Cl2F2N2O3S — CID 120714814

IUPAC1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-N-methylpiperidin-3-amine;hydrochloride
SMILESCNC1CCCN(S(=O)(=O)c2ccc(OC(F)F)c(Cl)c2)C1.Cl
InChIInChI=1S/C13H17ClF2N2O3S.ClH/c1-17-9-3-2-6-18(8-9)22(19,20)10-4-5-12(11(14)7-10)21-13(15)16;/h4-5,7,9,13,17H,2-3,6,8H2,1H3;1H
InChIKeyHTEQTVHYQNOCDN-UHFFFAOYSA-N
MW391.27 g/mol
LogP2.74
Rot. Bonds5

About 1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-N-methylpiperidin-3-amine;hydrochloride

1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-N-methylpiperidin-3-amine;hydrochloride (PubChem CID 120714814) has the molecular formula C13H18Cl2F2N2O3S and a molecular weight of 391.27 g/mol. Its IUPAC name is 1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-N-methylpiperidin-3-amine;hydrochloride.

Molecular Properties

Compound Name1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-N-methylpiperidin-3-amine;hydrochloride
PubChem CID120714814
Molecular FormulaC13H18Cl2F2N2O3S
Molecular Weight391.27 g/mol
Exact Mass390.04
IUPAC Name1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-N-methylpiperidin-3-amine;hydrochloride
SMILESCNC1CCCN(S(=O)(=O)c2ccc(OC(F)F)c(Cl)c2)C1.Cl
InChIInChI=1S/C13H17ClF2N2O3S.ClH/c1-17-9-3-2-6-18(8-9)22(19,20)10-4-5-12(11(14)7-10)21-13(15)16;/h4-5,7,9,13,17H,2-3,6,8H2,1H3;1H
InChIKeyHTEQTVHYQNOCDN-UHFFFAOYSA-N
XLogP2.74
TPSA58.64 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 ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(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
1-[1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride
CID 120583103
1-(4-chlorophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62536582
1-(3-chlorophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62536748
[4-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-cyclopentylmethanone
CID 55681773
1-(4-bromo-3-fluorophenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride
CID 120715271
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride
CID 119963008
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-propan-2-ylpiperidine-3-carboxamide
CID 40650548
N-methyl-1-(3,4,5-trifluorophenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 120714757

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-N-methylpiperidin-3-amine;hydrochloride?
The IUPAC name of 1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-N-methylpiperidin-3-amine;hydrochloride (CID 120714814) is 1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-N-methylpiperidin-3-amine;hydrochloride.
What is the SMILES notation for 1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-N-methylpiperidin-3-amine;hydrochloride?
The canonical SMILES for 1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-N-methylpiperidin-3-amine;hydrochloride is CNC1CCCN(S(=O)(=O)c2ccc(OC(F)F)c(Cl)c2)C1.Cl.
What is the InChIKey of 1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-N-methylpiperidin-3-amine;hydrochloride?
The InChIKey is HTEQTVHYQNOCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF2N2O3S.ClH/c1-17-9-3-2-6-18(8-9)22(19,20)10-4-5-12(11(14)7-10)21-13(15)16;/h4-5,7,9,13,17H,2-3,6,8H2,1H3;1H.
What are the key properties of 1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-N-methylpiperidin-3-amine;hydrochloride?
1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-N-methylpiperidin-3-amine;hydrochloride has a molecular weight of 391.27 g/mol, XLogP of 2.74, 5 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-N-methylpiperidin-3-amine;hydrochloride is sourced from PubChem (CID 120714814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).