(R)-N-[(R)-[(1S)-1-(4-bromo-3-fluorophenyl)-2,2-difluorocyclopropyl]-cyanomethyl]-2-methylpropane-2-sulfinamide

C15H16BrF3N2OS — CID 176980878

IUPAC(R)-N-[(R)-[(1S)-1-(4-bromo-3-fluorophenyl)-2,2-difluorocyclopropyl]-cyanomethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@@H](C#N)[C@@]1(c2ccc(Br)c(F)c2)CC1(F)F
InChIInChI=1S/C15H16BrF3N2OS/c1-13(2,3)23(22)21-12(7-20)14(8-15(14,18)19)9-4-5-10(16)11(17)6-9/h4-6,12,21H,8H2,1-3H3/t12-,14-,23+/m0/s1
InChIKeyFLXYVENWPQYETM-QCZLMCJCSA-N
MW409.27 g/mol
LogP3.81
Rot. Bonds4

About (R)-N-[(R)-[(1S)-1-(4-bromo-3-fluorophenyl)-2,2-difluorocyclopropyl]-cyanomethyl]-2-methylpropane-2-sulfinamide

(R)-N-[(R)-[(1S)-1-(4-bromo-3-fluorophenyl)-2,2-difluorocyclopropyl]-cyanomethyl]-2-methylpropane-2-sulfinamide (PubChem CID 176980878) has the molecular formula C15H16BrF3N2OS and a molecular weight of 409.27 g/mol. Its IUPAC name is (R)-N-[(R)-[(1S)-1-(4-bromo-3-fluorophenyl)-2,2-difluorocyclopropyl]-cyanomethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(R)-[(1S)-1-(4-bromo-3-fluorophenyl)-2,2-difluorocyclopropyl]-cyanomethyl]-2-methylpropane-2-sulfinamide
PubChem CID176980878
Molecular FormulaC15H16BrF3N2OS
Molecular Weight409.27 g/mol
Exact Mass408.01
IUPAC Name(R)-N-[(R)-[(1S)-1-(4-bromo-3-fluorophenyl)-2,2-difluorocyclopropyl]-cyanomethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@@H](C#N)[C@@]1(c2ccc(Br)c(F)c2)CC1(F)F
InChIInChI=1S/C15H16BrF3N2OS/c1-13(2,3)23(22)21-12(7-20)14(8-15(14,18)19)9-4-5-10(16)11(17)6-9/h4-6,12,21H,8H2,1-3H3/t12-,14-,23+/m0/s1
InChIKeyFLXYVENWPQYETM-QCZLMCJCSA-N
XLogP3.81
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.27
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1R)-1-(4-bromophenyl)-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide
CID 134965015
(R)-N-[(1S)-1-(4-bromophenyl)-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide
CID 56590497
N-[1-(4-bromophenyl)-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide
CID 76369835
N-[2-(5-bromo-2-fluorophenyl)-2-cyanoethyl]-2-methylpropane-2-sulfinamide
CID 90016525
N-[(2R)-1-(4-bromo-3,5-difluorophenyl)propan-2-yl]-2-methylpropane-2-sulfinamide
CID 129136901
N-[(1S)-1-(4-bromophenyl)-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide
CID 139415054
(S)-N-[(1R)-1-(4-bromophenyl)-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide
CID 139531169
N-[2-(4-bromo-2-fluorophenyl)cyclobutyl]-2-methylpropane-2-sulfinamide
CID 171803415
[[2-(4-Bromophenyl)-3,3-difluoropropyl]amino]-tert-butyl-oxidosulfanium
CID 174194646
(2S)-3-(4-bromo-2-fluorophenyl)-2-(tert-butylsulfanylamino)propanenitrile
CID 176176456
[[(1S)-2-(4-bromo-2-fluorophenyl)-1-cyanoethyl]amino]-tert-butyl-oxidosulfanium
CID 176176459
[[(S)-[1-(4-bromo-3-fluorophenyl)cyclopropyl]-cyanomethyl]amino]-(2-methylpropyl)-oxidosulfanium
CID 176290468

Frequently Asked Questions

What is the IUPAC name of (R)-N-[(R)-[(1S)-1-(4-bromo-3-fluorophenyl)-2,2-difluorocyclopropyl]-cyanomethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(R)-[(1S)-1-(4-bromo-3-fluorophenyl)-2,2-difluorocyclopropyl]-cyanomethyl]-2-methylpropane-2-sulfinamide (CID 176980878) is (R)-N-[(R)-[(1S)-1-(4-bromo-3-fluorophenyl)-2,2-difluorocyclopropyl]-cyanomethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(R)-[(1S)-1-(4-bromo-3-fluorophenyl)-2,2-difluorocyclopropyl]-cyanomethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(R)-[(1S)-1-(4-bromo-3-fluorophenyl)-2,2-difluorocyclopropyl]-cyanomethyl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)N[C@@H](C#N)[C@@]1(c2ccc(Br)c(F)c2)CC1(F)F.
What is the InChIKey of (R)-N-[(R)-[(1S)-1-(4-bromo-3-fluorophenyl)-2,2-difluorocyclopropyl]-cyanomethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is FLXYVENWPQYETM-QCZLMCJCSA-N. The full InChI is InChI=1S/C15H16BrF3N2OS/c1-13(2,3)23(22)21-12(7-20)14(8-15(14,18)19)9-4-5-10(16)11(17)6-9/h4-6,12,21H,8H2,1-3H3/t12-,14-,23+/m0/s1.
What are the key properties of (R)-N-[(R)-[(1S)-1-(4-bromo-3-fluorophenyl)-2,2-difluorocyclopropyl]-cyanomethyl]-2-methylpropane-2-sulfinamide?
(R)-N-[(R)-[(1S)-1-(4-bromo-3-fluorophenyl)-2,2-difluorocyclopropyl]-cyanomethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 409.27 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(R)-[(1S)-1-(4-bromo-3-fluorophenyl)-2,2-difluorocyclopropyl]-cyanomethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 176980878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).