(2R,3S)-2,3-dimethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-2,3-dihydro-1-benzofuran-7-carboxamide

C20H19N3O4S2 — CID 129360346

IUPAC(2R,3S)-2,3-dimethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-2,3-dihydro-1-benzofuran-7-carboxamide
SMILESC[C@H]1Oc2c(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)cccc2[C@@H]1C
InChIInChI=1S/C20H19N3O4S2/c1-12-13(2)27-18-16(12)4-3-5-17(18)19(24)22-14-6-8-15(9-7-14)29(25,26)23-20-21-10-11-28-20/h3-13H,1-2H3,(H,21,23)(H,22,24)/t12-,13-/m1/s1
InChIKeyQFGQPFHUMGLFFZ-CHWSQXEVSA-N
MW429.52 g/mol
LogP4.08
Rot. Bonds5

About (2R,3S)-2,3-dimethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-2,3-dihydro-1-benzofuran-7-carboxamide

(2R,3S)-2,3-dimethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-2,3-dihydro-1-benzofuran-7-carboxamide (PubChem CID 129360346) has the molecular formula C20H19N3O4S2 and a molecular weight of 429.52 g/mol. Its IUPAC name is (2R,3S)-2,3-dimethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-2,3-dihydro-1-benzofuran-7-carboxamide.

Molecular Properties

Compound Name(2R,3S)-2,3-dimethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-2,3-dihydro-1-benzofuran-7-carboxamide
PubChem CID129360346
Molecular FormulaC20H19N3O4S2
Molecular Weight429.52 g/mol
Exact Mass429.08
IUPAC Name(2R,3S)-2,3-dimethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-2,3-dihydro-1-benzofuran-7-carboxamide
SMILESC[C@H]1Oc2c(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)cccc2[C@@H]1C
InChIInChI=1S/C20H19N3O4S2/c1-12-13(2)27-18-16(12)4-3-5-17(18)19(24)22-14-6-8-15(9-7-14)29(25,26)23-20-21-10-11-28-20/h3-13H,1-2H3,(H,21,23)(H,22,24)/t12-,13-/m1/s1
InChIKeyQFGQPFHUMGLFFZ-CHWSQXEVSA-N
XLogP4.08
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-methylsulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzamide
CID 2974593
2-(phenylcarbamoyl)-4-(1,3-thiazol-2-ylsulfamoyl)benzoic acid
CID 90474318
5-(benzenesulfonamido)-2-chloro-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzamide
CID 43909921
2-(2-ethoxyethoxy)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzamide
CID 17122725
3,5-dimethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-1,2-oxazole-4-carboxamide
CID 2225489
4-nitro-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzamide
CID 2246052
2-ethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrazole-3-carboxamide
CID 19475273
N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2225309
2-[[(2R)-oxolan-2-yl]methylsulfanyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzamide
CID 40796962
(Z)-2-methyl-3-phenyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 1308409
5-methyl-1-quinolin-2-yl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrazole-4-carboxamide
CID 108789024
5-(3,4-dichlorophenyl)-2-methyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]furan-3-carboxamide
CID 18809223

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2,3-dimethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-2,3-dihydro-1-benzofuran-7-carboxamide?
The IUPAC name of (2R,3S)-2,3-dimethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-2,3-dihydro-1-benzofuran-7-carboxamide (CID 129360346) is (2R,3S)-2,3-dimethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-2,3-dihydro-1-benzofuran-7-carboxamide.
What is the SMILES notation for (2R,3S)-2,3-dimethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-2,3-dihydro-1-benzofuran-7-carboxamide?
The canonical SMILES for (2R,3S)-2,3-dimethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-2,3-dihydro-1-benzofuran-7-carboxamide is C[C@H]1Oc2c(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)cccc2[C@@H]1C.
What is the InChIKey of (2R,3S)-2,3-dimethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-2,3-dihydro-1-benzofuran-7-carboxamide?
The InChIKey is QFGQPFHUMGLFFZ-CHWSQXEVSA-N. The full InChI is InChI=1S/C20H19N3O4S2/c1-12-13(2)27-18-16(12)4-3-5-17(18)19(24)22-14-6-8-15(9-7-14)29(25,26)23-20-21-10-11-28-20/h3-13H,1-2H3,(H,21,23)(H,22,24)/t12-,13-/m1/s1.
What are the key properties of (2R,3S)-2,3-dimethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-2,3-dihydro-1-benzofuran-7-carboxamide?
(2R,3S)-2,3-dimethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-2,3-dihydro-1-benzofuran-7-carboxamide has a molecular weight of 429.52 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2,3-dimethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-2,3-dihydro-1-benzofuran-7-carboxamide is sourced from PubChem (CID 129360346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).