[(2R,3R,5S)-2-(3,5-difluorophenyl)-2-hydroxy-3,5-dimethyloxan-4-yl]methyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate

C26H27ClF2N2O7S — CID 59613211

IUPAC[(2R,3R,5S)-2-(3,5-difluorophenyl)-2-hydroxy-3,5-dimethyloxan-4-yl]methyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
SMILESC[C@@H]1CO[C@@](O)(c2cc(F)cc(F)c2)[C@H](C)C1COC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCc1ccco1
InChIInChI=1S/C26H27ClF2N2O7S/c1-14-12-38-26(33,16-6-17(28)8-18(29)7-16)15(2)21(14)13-37-25(32)20-9-24(39(30,34)35)22(27)10-23(20)31-11-19-4-3-5-36-19/h3-10,14-15,21,31,33H,11-13H2,1-2H3,(H2,30,34,35)/t14-,15-,21?,26-/m1/s1
InChIKeyHWSQEYMHLAEOMO-OFGRTCKVSA-N
MW585.03 g/mol
LogP4.39
Rot. Bonds8

About [(2R,3R,5S)-2-(3,5-difluorophenyl)-2-hydroxy-3,5-dimethyloxan-4-yl]methyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate

[(2R,3R,5S)-2-(3,5-difluorophenyl)-2-hydroxy-3,5-dimethyloxan-4-yl]methyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate (PubChem CID 59613211) has the molecular formula C26H27ClF2N2O7S and a molecular weight of 585.03 g/mol. Its IUPAC name is [(2R,3R,5S)-2-(3,5-difluorophenyl)-2-hydroxy-3,5-dimethyloxan-4-yl]methyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[(2R,3R,5S)-2-(3,5-difluorophenyl)-2-hydroxy-3,5-dimethyloxan-4-yl]methyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
PubChem CID59613211
Molecular FormulaC26H27ClF2N2O7S
Molecular Weight585.03 g/mol
Exact Mass584.12
IUPAC Name[(2R,3R,5S)-2-(3,5-difluorophenyl)-2-hydroxy-3,5-dimethyloxan-4-yl]methyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
SMILESC[C@@H]1CO[C@@](O)(c2cc(F)cc(F)c2)[C@H](C)C1COC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCc1ccco1
InChIInChI=1S/C26H27ClF2N2O7S/c1-14-12-38-26(33,16-6-17(28)8-18(29)7-16)15(2)21(14)13-37-25(32)20-9-24(39(30,34)35)22(27)10-23(20)31-11-19-4-3-5-36-19/h3-10,14-15,21,31,33H,11-13H2,1-2H3,(H2,30,34,35)/t14-,15-,21?,26-/m1/s1
InChIKeyHWSQEYMHLAEOMO-OFGRTCKVSA-N
XLogP4.39
TPSA141.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.03
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[(2S,3S,5R)-2-(3,5-difluorophenyl)-2-hydroxy-3,5-dimethylmorpholin-4-yl]methyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
CID 58916391
3-[4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]oxypropanoyloxymethyl (2S)-2-(3,5-difluorophenyl)-2-hydroxy-3,5-dimethylmorpholine-4-carboxylate
CID 69129514
[4-[[(2S,3S,5R)-2-(3,5-difluorophenyl)-2-hydroxy-3,5-dimethylmorpholin-4-yl]methoxy]-4-oxobutyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
CID 58916388
2-methoxyethyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
CID 118302031
methanethioyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
CID 87081207
[4-[2-[[1-(3,5-difluorophenyl)-1-oxopropan-2-yl]amino]propoxy]-3-fluoro-4-oxobutyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
CID 140516733
(1-ethoxy-1-oxopropan-2-yl) 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
CID 155796067
CID 68522905
CID 68522905
[4-[(2R)-2-[(3,5-difluorobenzoyl)-ethylamino]propoxy]-4-oxobutyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
CID 69129276
potassium;4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;hydrochloride
CID 138402493
4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl cyanide
CID 141273993
4-chloro-2-(furan-2-ylmethylamino)-N-(2-piperidin-1-ylethyl)-5-sulfamoylbenzamide
CID 66628217

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5S)-2-(3,5-difluorophenyl)-2-hydroxy-3,5-dimethyloxan-4-yl]methyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate?
The IUPAC name of [(2R,3R,5S)-2-(3,5-difluorophenyl)-2-hydroxy-3,5-dimethyloxan-4-yl]methyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate (CID 59613211) is [(2R,3R,5S)-2-(3,5-difluorophenyl)-2-hydroxy-3,5-dimethyloxan-4-yl]methyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate.
What is the SMILES notation for [(2R,3R,5S)-2-(3,5-difluorophenyl)-2-hydroxy-3,5-dimethyloxan-4-yl]methyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate?
The canonical SMILES for [(2R,3R,5S)-2-(3,5-difluorophenyl)-2-hydroxy-3,5-dimethyloxan-4-yl]methyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate is C[C@@H]1CO[C@@](O)(c2cc(F)cc(F)c2)[C@H](C)C1COC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCc1ccco1.
What is the InChIKey of [(2R,3R,5S)-2-(3,5-difluorophenyl)-2-hydroxy-3,5-dimethyloxan-4-yl]methyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate?
The InChIKey is HWSQEYMHLAEOMO-OFGRTCKVSA-N. The full InChI is InChI=1S/C26H27ClF2N2O7S/c1-14-12-38-26(33,16-6-17(28)8-18(29)7-16)15(2)21(14)13-37-25(32)20-9-24(39(30,34)35)22(27)10-23(20)31-11-19-4-3-5-36-19/h3-10,14-15,21,31,33H,11-13H2,1-2H3,(H2,30,34,35)/t14-,15-,21?,26-/m1/s1.
What are the key properties of [(2R,3R,5S)-2-(3,5-difluorophenyl)-2-hydroxy-3,5-dimethyloxan-4-yl]methyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate?
[(2R,3R,5S)-2-(3,5-difluorophenyl)-2-hydroxy-3,5-dimethyloxan-4-yl]methyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate has a molecular weight of 585.03 g/mol, XLogP of 4.39, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5S)-2-(3,5-difluorophenyl)-2-hydroxy-3,5-dimethyloxan-4-yl]methyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate is sourced from PubChem (CID 59613211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).