[(4R,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methanamine

C19H18ClF2NO4S — CID 58950282

IUPAC[(4R,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methanamine
SMILESNC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIInChI=1S/C19H18ClF2NO4S/c20-11-1-3-12(4-2-11)28(24,25)19-7-8-26-16(9-23)13(19)10-27-18-15(22)6-5-14(21)17(18)19/h1-6,13,16H,7-10,23H2/t13-,16-,19-/m0/s1
InChIKeyJACGDQHDTGXWQY-AXHNFQJDSA-N
MW429.87 g/mol
LogP3.04
Rot. Bonds3

About [(4R,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methanamine

[(4R,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methanamine (PubChem CID 58950282) has the molecular formula C19H18ClF2NO4S and a molecular weight of 429.87 g/mol. Its IUPAC name is [(4R,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methanamine.

Molecular Properties

Compound Name[(4R,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methanamine
PubChem CID58950282
Molecular FormulaC19H18ClF2NO4S
Molecular Weight429.87 g/mol
Exact Mass429.06
IUPAC Name[(4R,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methanamine
SMILESNC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIInChI=1S/C19H18ClF2NO4S/c20-11-1-3-12(4-2-11)28(24,25)19-7-8-26-16(9-23)13(19)10-27-18-15(22)6-5-14(21)17(18)19/h1-6,13,16H,7-10,23H2/t13-,16-,19-/m0/s1
InChIKeyJACGDQHDTGXWQY-AXHNFQJDSA-N
XLogP3.04
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.87
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(4R,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methanamine with MolForge

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Related Compounds

(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-(2-nitrosoethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene
CID 91317800
4-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]butan-2-one
CID 70315383
2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethyl acetate
CID 70315103
(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-methyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene
CID 167190868
(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-(2-propan-2-ylsulfonylethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene
CID 25164812
(4R,4aR,10bR)-10b-(4-chlorophenyl)sulfonyl-4-cyclopropyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene
CID 58950144
2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethyl N-methylcarbamate
CID 71453301
2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethyl 4-methylbenzenesulfonate
CID 89436354
[3-[[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methyl]-1,2-oxazol-5-yl]-trimethylsilane
CID 58950399
2-[(4R,4aR,10bR)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethyl 4-methylbenzenesulfonate
CID 58950348
4-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]pyridazine
CID 71510023
1-[2-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethyl]pyrrolidine
CID 66562941

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methanamine?
The IUPAC name of [(4R,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methanamine (CID 58950282) is [(4R,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methanamine.
What is the SMILES notation for [(4R,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methanamine?
The canonical SMILES for [(4R,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methanamine is NC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12.
What is the InChIKey of [(4R,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methanamine?
The InChIKey is JACGDQHDTGXWQY-AXHNFQJDSA-N. The full InChI is InChI=1S/C19H18ClF2NO4S/c20-11-1-3-12(4-2-11)28(24,25)19-7-8-26-16(9-23)13(19)10-27-18-15(22)6-5-14(21)17(18)19/h1-6,13,16H,7-10,23H2/t13-,16-,19-/m0/s1.
What are the key properties of [(4R,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methanamine?
[(4R,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methanamine has a molecular weight of 429.87 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methanamine is sourced from PubChem (CID 58950282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).