N-[(3R,4S)-7-bromo-4-cyano-3,8-difluoro-2,3-dihydrochromen-4-yl]-2-methylpropane-2-sulfinamide

C14H15BrF2N2O2S — CID 166499732

IUPACN-[(3R,4S)-7-bromo-4-cyano-3,8-difluoro-2,3-dihydrochromen-4-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@]1(C#N)c2ccc(Br)c(F)c2OC[C@@H]1F
InChIInChI=1S/C14H15BrF2N2O2S/c1-13(2,3)22(20)19-14(7-18)8-4-5-9(15)11(17)12(8)21-6-10(14)16/h4-5,10,19H,6H2,1-3H3/t10-,14+,22?/m0/s1
InChIKeyKHZKSNRSARIRKP-DAKQNPDWSA-N
MW393.25 g/mol
LogP3.09
Rot. Bonds2

About N-[(3R,4S)-7-bromo-4-cyano-3,8-difluoro-2,3-dihydrochromen-4-yl]-2-methylpropane-2-sulfinamide

N-[(3R,4S)-7-bromo-4-cyano-3,8-difluoro-2,3-dihydrochromen-4-yl]-2-methylpropane-2-sulfinamide (PubChem CID 166499732) has the molecular formula C14H15BrF2N2O2S and a molecular weight of 393.25 g/mol. Its IUPAC name is N-[(3R,4S)-7-bromo-4-cyano-3,8-difluoro-2,3-dihydrochromen-4-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(3R,4S)-7-bromo-4-cyano-3,8-difluoro-2,3-dihydrochromen-4-yl]-2-methylpropane-2-sulfinamide
PubChem CID166499732
Molecular FormulaC14H15BrF2N2O2S
Molecular Weight393.25 g/mol
Exact Mass392.00
IUPAC NameN-[(3R,4S)-7-bromo-4-cyano-3,8-difluoro-2,3-dihydrochromen-4-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@]1(C#N)c2ccc(Br)c(F)c2OC[C@@H]1F
InChIInChI=1S/C14H15BrF2N2O2S/c1-13(2,3)22(20)19-14(7-18)8-4-5-9(15)11(17)12(8)21-6-10(14)16/h4-5,10,19H,6H2,1-3H3/t10-,14+,22?/m0/s1
InChIKeyKHZKSNRSARIRKP-DAKQNPDWSA-N
XLogP3.09
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.25
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(3R,4S)-7-bromo-4-cyano-3,8-difluoro-2,3-dihydrochromen-4-yl]-2-methylpropane-2-sulfinamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4S)-7-bromo-4-(tert-butylsulfinylamino)-3,8-difluoro-2,3-dihydrochromene-4-carboxamide
CID 167252455
[(3R,4S)-4-amino-7-bromo-3,8-difluoro-2,3-dihydrochromen-4-yl]methanol
CID 166499709
1-[(3R)-7-bromo-3,8-difluoro-2,3-dihydrochromen-4-ylidene]-2-methylpropane-2-sulfinamide
CID 166499571
N-(7-bromo-4-methyl-2,3-dihydrochromen-4-yl)-2-methylpropane-2-sulfinamide
CID 178039158
N-[1-(5-bromo-3-fluoro-2-pyridinyl)-3-cyano-3-methylcyclobutyl]-2-methylpropane-2-sulfinamide
CID 146344950
(3S)-7-bromo-8'-(difluoromethoxy)-3,8-difluoro-6'-(trifluoromethyl)spiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine]
CID 174231636
(S)-N-(3-cyanooxetan-3-yl)-2-methylpropane-2-sulfinamide
CID 124585701
(R)-N-[(2R)-2-(3-bromo-2,6-difluorophenyl)-1-(2-cyanopropan-2-ylsulfonyl)propan-2-yl]-2-methylpropane-2-sulfinamide
CID 129409315
(R)-N-[(R)-[(1S)-1-(4-bromo-3-fluorophenyl)-2,2-difluorocyclopropyl]-cyanomethyl]-2-methylpropane-2-sulfinamide
CID 176980878
N-[3-(4-bromo-2-chlorophenyl)oxetan-3-yl]-2-methylpropane-2-sulfinamide
CID 130407805
(R)-N-[(1R)-1-(4-bromo-2-chloro-3-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 163603996
(R)-N-[(1R)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)ethyl]-2-methylpropane-2-sulfinamide
CID 129130084

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-7-bromo-4-cyano-3,8-difluoro-2,3-dihydrochromen-4-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(3R,4S)-7-bromo-4-cyano-3,8-difluoro-2,3-dihydrochromen-4-yl]-2-methylpropane-2-sulfinamide (CID 166499732) is N-[(3R,4S)-7-bromo-4-cyano-3,8-difluoro-2,3-dihydrochromen-4-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(3R,4S)-7-bromo-4-cyano-3,8-difluoro-2,3-dihydrochromen-4-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(3R,4S)-7-bromo-4-cyano-3,8-difluoro-2,3-dihydrochromen-4-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N[C@]1(C#N)c2ccc(Br)c(F)c2OC[C@@H]1F.
What is the InChIKey of N-[(3R,4S)-7-bromo-4-cyano-3,8-difluoro-2,3-dihydrochromen-4-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is KHZKSNRSARIRKP-DAKQNPDWSA-N. The full InChI is InChI=1S/C14H15BrF2N2O2S/c1-13(2,3)22(20)19-14(7-18)8-4-5-9(15)11(17)12(8)21-6-10(14)16/h4-5,10,19H,6H2,1-3H3/t10-,14+,22?/m0/s1.
What are the key properties of N-[(3R,4S)-7-bromo-4-cyano-3,8-difluoro-2,3-dihydrochromen-4-yl]-2-methylpropane-2-sulfinamide?
N-[(3R,4S)-7-bromo-4-cyano-3,8-difluoro-2,3-dihydrochromen-4-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 393.25 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-7-bromo-4-cyano-3,8-difluoro-2,3-dihydrochromen-4-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 166499732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).