(3R,4S)-7-bromo-4-(tert-butylsulfinylamino)-3,8-difluoro-2,3-dihydrochromene-4-carboxamide

C14H17BrF2N2O3S — CID 167252455

IUPAC(3R,4S)-7-bromo-4-(tert-butylsulfinylamino)-3,8-difluoro-2,3-dihydrochromene-4-carboxamide
SMILESCC(C)(C)S(=O)N[C@]1(C(N)=O)c2ccc(Br)c(F)c2OC[C@@H]1F
InChIInChI=1S/C14H17BrF2N2O3S/c1-13(2,3)23(21)19-14(12(18)20)7-4-5-8(15)10(17)11(7)22-6-9(14)16/h4-5,9,19H,6H2,1-3H3,(H2,18,20)/t9-,14+,23?/m0/s1
InChIKeySKTANVBQSQFHPY-ZBYFHRIFSA-N
MW411.27 g/mol
LogP2.05
Rot. Bonds3

About (3R,4S)-7-bromo-4-(tert-butylsulfinylamino)-3,8-difluoro-2,3-dihydrochromene-4-carboxamide

(3R,4S)-7-bromo-4-(tert-butylsulfinylamino)-3,8-difluoro-2,3-dihydrochromene-4-carboxamide (PubChem CID 167252455) has the molecular formula C14H17BrF2N2O3S and a molecular weight of 411.27 g/mol. Its IUPAC name is (3R,4S)-7-bromo-4-(tert-butylsulfinylamino)-3,8-difluoro-2,3-dihydrochromene-4-carboxamide.

Molecular Properties

Compound Name(3R,4S)-7-bromo-4-(tert-butylsulfinylamino)-3,8-difluoro-2,3-dihydrochromene-4-carboxamide
PubChem CID167252455
Molecular FormulaC14H17BrF2N2O3S
Molecular Weight411.27 g/mol
Exact Mass410.01
IUPAC Name(3R,4S)-7-bromo-4-(tert-butylsulfinylamino)-3,8-difluoro-2,3-dihydrochromene-4-carboxamide
SMILESCC(C)(C)S(=O)N[C@]1(C(N)=O)c2ccc(Br)c(F)c2OC[C@@H]1F
InChIInChI=1S/C14H17BrF2N2O3S/c1-13(2,3)23(21)19-14(12(18)20)7-4-5-8(15)10(17)11(7)22-6-9(14)16/h4-5,9,19H,6H2,1-3H3,(H2,18,20)/t9-,14+,23?/m0/s1
InChIKeySKTANVBQSQFHPY-ZBYFHRIFSA-N
XLogP2.05
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.27
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-7-bromo-4-(tert-butylsulfinylamino)-3,8-difluoro-2,3-dihydrochromene-4-carboxamide?
The IUPAC name of (3R,4S)-7-bromo-4-(tert-butylsulfinylamino)-3,8-difluoro-2,3-dihydrochromene-4-carboxamide (CID 167252455) is (3R,4S)-7-bromo-4-(tert-butylsulfinylamino)-3,8-difluoro-2,3-dihydrochromene-4-carboxamide.
What is the SMILES notation for (3R,4S)-7-bromo-4-(tert-butylsulfinylamino)-3,8-difluoro-2,3-dihydrochromene-4-carboxamide?
The canonical SMILES for (3R,4S)-7-bromo-4-(tert-butylsulfinylamino)-3,8-difluoro-2,3-dihydrochromene-4-carboxamide is CC(C)(C)S(=O)N[C@]1(C(N)=O)c2ccc(Br)c(F)c2OC[C@@H]1F.
What is the InChIKey of (3R,4S)-7-bromo-4-(tert-butylsulfinylamino)-3,8-difluoro-2,3-dihydrochromene-4-carboxamide?
The InChIKey is SKTANVBQSQFHPY-ZBYFHRIFSA-N. The full InChI is InChI=1S/C14H17BrF2N2O3S/c1-13(2,3)23(21)19-14(12(18)20)7-4-5-8(15)10(17)11(7)22-6-9(14)16/h4-5,9,19H,6H2,1-3H3,(H2,18,20)/t9-,14+,23?/m0/s1.
What are the key properties of (3R,4S)-7-bromo-4-(tert-butylsulfinylamino)-3,8-difluoro-2,3-dihydrochromene-4-carboxamide?
(3R,4S)-7-bromo-4-(tert-butylsulfinylamino)-3,8-difluoro-2,3-dihydrochromene-4-carboxamide has a molecular weight of 411.27 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-7-bromo-4-(tert-butylsulfinylamino)-3,8-difluoro-2,3-dihydrochromene-4-carboxamide is sourced from PubChem (CID 167252455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).