N-[4-(3,4-difluorophenyl)piperidin-3-yl]-2-methylsulfonylethanesulfonamide;hydrochloride

C14H21ClF2N2O4S2 — CID 120724389

IUPACN-[4-(3,4-difluorophenyl)piperidin-3-yl]-2-methylsulfonylethanesulfonamide;hydrochloride
SMILESCS(=O)(=O)CCS(=O)(=O)NC1CNCCC1c1ccc(F)c(F)c1.Cl
InChIInChI=1S/C14H20F2N2O4S2.ClH/c1-23(19,20)6-7-24(21,22)18-14-9-17-5-4-11(14)10-2-3-12(15)13(16)8-10;/h2-3,8,11,14,17-18H,4-7,9H2,1H3;1H
InChIKeyAWOFMGQGGRXOIN-UHFFFAOYSA-N
MW418.92 g/mol
LogP0.80
Rot. Bonds6

About N-[4-(3,4-difluorophenyl)piperidin-3-yl]-2-methylsulfonylethanesulfonamide;hydrochloride

N-[4-(3,4-difluorophenyl)piperidin-3-yl]-2-methylsulfonylethanesulfonamide;hydrochloride (PubChem CID 120724389) has the molecular formula C14H21ClF2N2O4S2 and a molecular weight of 418.92 g/mol. Its IUPAC name is N-[4-(3,4-difluorophenyl)piperidin-3-yl]-2-methylsulfonylethanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[4-(3,4-difluorophenyl)piperidin-3-yl]-2-methylsulfonylethanesulfonamide;hydrochloride
PubChem CID120724389
Molecular FormulaC14H21ClF2N2O4S2
Molecular Weight418.92 g/mol
Exact Mass418.06
IUPAC NameN-[4-(3,4-difluorophenyl)piperidin-3-yl]-2-methylsulfonylethanesulfonamide;hydrochloride
SMILESCS(=O)(=O)CCS(=O)(=O)NC1CNCCC1c1ccc(F)c(F)c1.Cl
InChIInChI=1S/C14H20F2N2O4S2.ClH/c1-23(19,20)6-7-24(21,22)18-14-9-17-5-4-11(14)10-2-3-12(15)13(16)8-10;/h2-3,8,11,14,17-18H,4-7,9H2,1H3;1H
InChIKeyAWOFMGQGGRXOIN-UHFFFAOYSA-N
XLogP0.80
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.92
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(3,4-difluorophenyl)piperidin-3-yl]propane-1-sulfonamide;hydrochloride
CID 120724421
N-[4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluorobenzenesulfonamide;hydrochloride
CID 120724373
N-[4-(3,4-difluorophenyl)piperidin-3-yl]-1-(3-methoxyphenyl)methanesulfonamide
CID 120724404
N-[4-(3,4-difluorophenyl)piperidin-3-yl]-3-fluorobenzenesulfonamide;hydrochloride
CID 120724371
N-[4-(3,4-difluorophenyl)piperidin-3-yl]-2,6-dimethylmorpholine-4-sulfonamide;hydrochloride
CID 120724417
N-[4-(3,4-difluorophenyl)piperidin-3-yl]-4-ethoxybenzenesulfonamide
CID 120724398
N-[(3R,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-nitrobenzenesulfonamide
CID 178191044
N-[(3S,4R)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-nitrobenzenesulfonamide
CID 165494148
N-[4-(3,4-difluorophenyl)piperidin-3-yl]-4-methoxy-2-methylbenzenesulfonamide
CID 120724358
N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-ethylpyrazol-3-yl)-2-fluorobenzamide;hydrochloride
CID 164614857
4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2,5-difluorobenzamide;hydrochloride
CID 164624412
3-(3-chlorophenyl)-4-(3,4-difluorophenyl)piperidine
CID 79433508

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-difluorophenyl)piperidin-3-yl]-2-methylsulfonylethanesulfonamide;hydrochloride?
The IUPAC name of N-[4-(3,4-difluorophenyl)piperidin-3-yl]-2-methylsulfonylethanesulfonamide;hydrochloride (CID 120724389) is N-[4-(3,4-difluorophenyl)piperidin-3-yl]-2-methylsulfonylethanesulfonamide;hydrochloride.
What is the SMILES notation for N-[4-(3,4-difluorophenyl)piperidin-3-yl]-2-methylsulfonylethanesulfonamide;hydrochloride?
The canonical SMILES for N-[4-(3,4-difluorophenyl)piperidin-3-yl]-2-methylsulfonylethanesulfonamide;hydrochloride is CS(=O)(=O)CCS(=O)(=O)NC1CNCCC1c1ccc(F)c(F)c1.Cl.
What is the InChIKey of N-[4-(3,4-difluorophenyl)piperidin-3-yl]-2-methylsulfonylethanesulfonamide;hydrochloride?
The InChIKey is AWOFMGQGGRXOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O4S2.ClH/c1-23(19,20)6-7-24(21,22)18-14-9-17-5-4-11(14)10-2-3-12(15)13(16)8-10;/h2-3,8,11,14,17-18H,4-7,9H2,1H3;1H.
What are the key properties of N-[4-(3,4-difluorophenyl)piperidin-3-yl]-2-methylsulfonylethanesulfonamide;hydrochloride?
N-[4-(3,4-difluorophenyl)piperidin-3-yl]-2-methylsulfonylethanesulfonamide;hydrochloride has a molecular weight of 418.92 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-difluorophenyl)piperidin-3-yl]-2-methylsulfonylethanesulfonamide;hydrochloride is sourced from PubChem (CID 120724389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).