N-[1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidin-4-yl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide

C21H20BrF5N2O4S2 — CID 23641889

IUPACN-[1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidin-4-yl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(c1c(F)cc(F)cc1Br)N1CCC(N(C2CC2)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H20BrF5N2O4S2/c22-18-11-14(23)12-19(24)20(18)35(32,33)28-8-6-16(7-9-28)29(15-4-5-15)34(30,31)17-3-1-2-13(10-17)21(25,26)27/h1-3,10-12,15-16H,4-9H2
InChIKeyTWUDXZNCYDHAQQ-UHFFFAOYSA-N
MW603.43 g/mol
LogP4.75
Rot. Bonds6

About N-[1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidin-4-yl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide

N-[1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidin-4-yl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 23641889) has the molecular formula C21H20BrF5N2O4S2 and a molecular weight of 603.43 g/mol. Its IUPAC name is N-[1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidin-4-yl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidin-4-yl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide
PubChem CID23641889
Molecular FormulaC21H20BrF5N2O4S2
Molecular Weight603.43 g/mol
Exact Mass602.00
IUPAC NameN-[1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidin-4-yl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(c1c(F)cc(F)cc1Br)N1CCC(N(C2CC2)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H20BrF5N2O4S2/c22-18-11-14(23)12-19(24)20(18)35(32,33)28-8-6-16(7-9-28)29(15-4-5-15)34(30,31)17-3-1-2-13(10-17)21(25,26)27/h1-3,10-12,15-16H,4-9H2
InChIKeyTWUDXZNCYDHAQQ-UHFFFAOYSA-N
XLogP4.75
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.43
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-3-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]sulfonyl-1H-indole-2-carboxamide
CID 57445057
N-cyclopropyl-N-[1-(4,4-difluorocyclohexanecarbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 23642157
2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
CID 24883189
ethyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-2-methylpropanoate
CID 59614786
2-methoxyethyl 4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 23642055
N-methyl-N-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 4986715
1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidin-3-amine
CID 43605515
1-(2-bromo-4,6-difluorophenyl)sulfonyl-N-methylpyrrolidin-3-amine
CID 115300442
N-[2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]ethyl]-N-phenyl-3,5-bis(trifluoromethyl)benzamide
CID 25235462
N-cyclopropyl-N-[1-(5-fluoro-2-methylsulfonylbenzoyl)azetidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 72544206
methyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]benzoate
CID 25235371
azepan-1-yl-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanone
CID 26500737

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidin-4-yl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidin-4-yl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide (CID 23641889) is N-[1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidin-4-yl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidin-4-yl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidin-4-yl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide is O=S(=O)(c1c(F)cc(F)cc1Br)N1CCC(N(C2CC2)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidin-4-yl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is TWUDXZNCYDHAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrF5N2O4S2/c22-18-11-14(23)12-19(24)20(18)35(32,33)28-8-6-16(7-9-28)29(15-4-5-15)34(30,31)17-3-1-2-13(10-17)21(25,26)27/h1-3,10-12,15-16H,4-9H2.
What are the key properties of N-[1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidin-4-yl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide?
N-[1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidin-4-yl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 603.43 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidin-4-yl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 23641889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).