(3R,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-amine

C15H12ClF2NO3S — CID 58950481

IUPAC(3R,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-amine
SMILESN[C@@H]1COc2c(F)ccc(F)c2[C@H]1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H12ClF2NO3S/c16-8-1-3-9(4-2-8)23(20,21)15-12(19)7-22-14-11(18)6-5-10(17)13(14)15/h1-6,12,15H,7,19H2/t12-,15+/m1/s1
InChIKeyWNVGDANURGEBET-DOMZBBRYSA-N
MW359.78 g/mol
LogP2.85
Rot. Bonds2

About (3R,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-amine

(3R,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-amine (PubChem CID 58950481) has the molecular formula C15H12ClF2NO3S and a molecular weight of 359.78 g/mol. Its IUPAC name is (3R,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-amine.

Molecular Properties

Compound Name(3R,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-amine
PubChem CID58950481
Molecular FormulaC15H12ClF2NO3S
Molecular Weight359.78 g/mol
Exact Mass359.02
IUPAC Name(3R,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-amine
SMILESN[C@@H]1COc2c(F)ccc(F)c2[C@H]1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H12ClF2NO3S/c16-8-1-3-9(4-2-8)23(20,21)15-12(19)7-22-14-11(18)6-5-10(17)13(14)15/h1-6,12,15H,7,19H2/t12-,15+/m1/s1
InChIKeyWNVGDANURGEBET-DOMZBBRYSA-N
XLogP2.85
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.78
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-amine?
The IUPAC name of (3R,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-amine (CID 58950481) is (3R,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-amine.
What is the SMILES notation for (3R,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-amine?
The canonical SMILES for (3R,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-amine is N[C@@H]1COc2c(F)ccc(F)c2[C@H]1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (3R,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-amine?
The InChIKey is WNVGDANURGEBET-DOMZBBRYSA-N. The full InChI is InChI=1S/C15H12ClF2NO3S/c16-8-1-3-9(4-2-8)23(20,21)15-12(19)7-22-14-11(18)6-5-10(17)13(14)15/h1-6,12,15H,7,19H2/t12-,15+/m1/s1.
What are the key properties of (3R,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-amine?
(3R,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-amine has a molecular weight of 359.78 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-amine is sourced from PubChem (CID 58950481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).