3-[4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]oxypropanoyloxymethyl (2S)-2-(3,5-difluorophenyl)-2-hydroxy-3,5-dimethylmorpholine-4-carboxylate

C29H30ClF2N3O11S — CID 69129514

IUPAC3-[4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]oxypropanoyloxymethyl (2S)-2-(3,5-difluorophenyl)-2-hydroxy-3,5-dimethylmorpholine-4-carboxylate
SMILESCC1CO[C@@](O)(c2cc(F)cc(F)c2)C(C)N1C(=O)OCOC(=O)CCOC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCc1ccco1
InChIInChI=1S/C29H30ClF2N3O11S/c1-16-14-46-29(39,18-8-19(31)10-20(32)9-18)17(2)35(16)28(38)45-15-44-26(36)5-7-43-27(37)22-11-25(47(33,40)41)23(30)12-24(22)34-13-21-4-3-6-42-21/h3-4,6,8-12,16-17,34,39H,5,7,13-15H2,1-2H3,(H2,33,40,41)/t16?,17?,29-/m1/s1
InChIKeyADVGUPRSNVOJOH-SLYNEDBSSA-N
MW702.08 g/mol
LogP3.61
Rot. Bonds11

About 3-[4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]oxypropanoyloxymethyl (2S)-2-(3,5-difluorophenyl)-2-hydroxy-3,5-dimethylmorpholine-4-carboxylate

3-[4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]oxypropanoyloxymethyl (2S)-2-(3,5-difluorophenyl)-2-hydroxy-3,5-dimethylmorpholine-4-carboxylate (PubChem CID 69129514) has the molecular formula C29H30ClF2N3O11S and a molecular weight of 702.08 g/mol. Its IUPAC name is 3-[4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]oxypropanoyloxymethyl (2S)-2-(3,5-difluorophenyl)-2-hydroxy-3,5-dimethylmorpholine-4-carboxylate.

Molecular Properties

Compound Name3-[4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]oxypropanoyloxymethyl (2S)-2-(3,5-difluorophenyl)-2-hydroxy-3,5-dimethylmorpholine-4-carboxylate
PubChem CID69129514
Molecular FormulaC29H30ClF2N3O11S
Molecular Weight702.08 g/mol
Exact Mass701.13
IUPAC Name3-[4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]oxypropanoyloxymethyl (2S)-2-(3,5-difluorophenyl)-2-hydroxy-3,5-dimethylmorpholine-4-carboxylate
SMILESCC1CO[C@@](O)(c2cc(F)cc(F)c2)C(C)N1C(=O)OCOC(=O)CCOC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCc1ccco1
InChIInChI=1S/C29H30ClF2N3O11S/c1-16-14-46-29(39,18-8-19(31)10-20(32)9-18)17(2)35(16)28(38)45-15-44-26(36)5-7-43-27(37)22-11-25(47(33,40)41)23(30)12-24(22)34-13-21-4-3-6-42-21/h3-4,6,8-12,16-17,34,39H,5,7,13-15H2,1-2H3,(H2,33,40,41)/t16?,17?,29-/m1/s1
InChIKeyADVGUPRSNVOJOH-SLYNEDBSSA-N
XLogP3.61
TPSA196.93 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.08
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[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
[(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
[(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
2-methoxyethyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
CID 118302031
[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
[4-[(2R)-2-[(3,5-difluorobenzoyl)-ethylamino]propoxy]-4-oxobutyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
CID 69129276
methanethioyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
CID 87081207
(1-ethoxy-1-oxopropan-2-yl) 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
CID 155796067
CID 68522905
CID 68522905
potassium;4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;hydrochloride
CID 138402493
4-chloro-2-(furan-2-ylmethylamino)-N-(2-piperidin-1-ylethyl)-5-sulfamoylbenzamide
CID 66628217
4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl cyanide
CID 141273993

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]oxypropanoyloxymethyl (2S)-2-(3,5-difluorophenyl)-2-hydroxy-3,5-dimethylmorpholine-4-carboxylate?
The IUPAC name of 3-[4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]oxypropanoyloxymethyl (2S)-2-(3,5-difluorophenyl)-2-hydroxy-3,5-dimethylmorpholine-4-carboxylate (CID 69129514) is 3-[4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]oxypropanoyloxymethyl (2S)-2-(3,5-difluorophenyl)-2-hydroxy-3,5-dimethylmorpholine-4-carboxylate.
What is the SMILES notation for 3-[4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]oxypropanoyloxymethyl (2S)-2-(3,5-difluorophenyl)-2-hydroxy-3,5-dimethylmorpholine-4-carboxylate?
The canonical SMILES for 3-[4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]oxypropanoyloxymethyl (2S)-2-(3,5-difluorophenyl)-2-hydroxy-3,5-dimethylmorpholine-4-carboxylate is CC1CO[C@@](O)(c2cc(F)cc(F)c2)C(C)N1C(=O)OCOC(=O)CCOC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCc1ccco1.
What is the InChIKey of 3-[4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]oxypropanoyloxymethyl (2S)-2-(3,5-difluorophenyl)-2-hydroxy-3,5-dimethylmorpholine-4-carboxylate?
The InChIKey is ADVGUPRSNVOJOH-SLYNEDBSSA-N. The full InChI is InChI=1S/C29H30ClF2N3O11S/c1-16-14-46-29(39,18-8-19(31)10-20(32)9-18)17(2)35(16)28(38)45-15-44-26(36)5-7-43-27(37)22-11-25(47(33,40)41)23(30)12-24(22)34-13-21-4-3-6-42-21/h3-4,6,8-12,16-17,34,39H,5,7,13-15H2,1-2H3,(H2,33,40,41)/t16?,17?,29-/m1/s1.
What are the key properties of 3-[4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]oxypropanoyloxymethyl (2S)-2-(3,5-difluorophenyl)-2-hydroxy-3,5-dimethylmorpholine-4-carboxylate?
3-[4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]oxypropanoyloxymethyl (2S)-2-(3,5-difluorophenyl)-2-hydroxy-3,5-dimethylmorpholine-4-carboxylate has a molecular weight of 702.08 g/mol, XLogP of 3.61, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]oxypropanoyloxymethyl (2S)-2-(3,5-difluorophenyl)-2-hydroxy-3,5-dimethylmorpholine-4-carboxylate is sourced from PubChem (CID 69129514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).