[(3S,4R)-6-(diethylsulfamoyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl] 4-chloro-2-hydroxybenzenecarboximidate

C22H27ClN2O6S — CID 136636063

IUPAC[(3S,4R)-6-(diethylsulfamoyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl] 4-chloro-2-hydroxybenzenecarboximidate
SMILES[H]/N=C(/O[C@@H]1c2cc(S(=O)(=O)N(CC)CC)ccc2OC(C)(C)[C@H]1O)c1ccc(Cl)cc1O
InChIInChI=1S/C22H27ClN2O6S/c1-5-25(6-2)32(28,29)14-8-10-18-16(12-14)19(20(27)22(3,4)31-18)30-21(24)15-9-7-13(23)11-17(15)26/h7-12,19-20,24,26-27H,5-6H2,1-4H3/b24-21+/t19-,20+/m1/s1
InChIKeyUTAKGVYRMOKJRV-INFINQIGSA-N
MW482.99 g/mol
LogP3.69
Rot. Bonds6

About [(3S,4R)-6-(diethylsulfamoyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl] 4-chloro-2-hydroxybenzenecarboximidate

[(3S,4R)-6-(diethylsulfamoyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl] 4-chloro-2-hydroxybenzenecarboximidate (PubChem CID 136636063) has the molecular formula C22H27ClN2O6S and a molecular weight of 482.99 g/mol. Its IUPAC name is [(3S,4R)-6-(diethylsulfamoyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl] 4-chloro-2-hydroxybenzenecarboximidate.

Molecular Properties

Compound Name[(3S,4R)-6-(diethylsulfamoyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl] 4-chloro-2-hydroxybenzenecarboximidate
PubChem CID136636063
Molecular FormulaC22H27ClN2O6S
Molecular Weight482.99 g/mol
Exact Mass482.13
IUPAC Name[(3S,4R)-6-(diethylsulfamoyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl] 4-chloro-2-hydroxybenzenecarboximidate
SMILES[H]/N=C(/O[C@@H]1c2cc(S(=O)(=O)N(CC)CC)ccc2OC(C)(C)[C@H]1O)c1ccc(Cl)cc1O
InChIInChI=1S/C22H27ClN2O6S/c1-5-25(6-2)32(28,29)14-8-10-18-16(12-14)19(20(27)22(3,4)31-18)30-21(24)15-9-7-13(23)11-17(15)26/h7-12,19-20,24,26-27H,5-6H2,1-4H3/b24-21+/t19-,20+/m1/s1
InChIKeyUTAKGVYRMOKJRV-INFINQIGSA-N
XLogP3.69
TPSA120.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.99
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-6-(diethylsulfamoyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl] 4-chloro-2-hydroxybenzenecarboximidate?
The IUPAC name of [(3S,4R)-6-(diethylsulfamoyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl] 4-chloro-2-hydroxybenzenecarboximidate (CID 136636063) is [(3S,4R)-6-(diethylsulfamoyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl] 4-chloro-2-hydroxybenzenecarboximidate.
What is the SMILES notation for [(3S,4R)-6-(diethylsulfamoyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl] 4-chloro-2-hydroxybenzenecarboximidate?
The canonical SMILES for [(3S,4R)-6-(diethylsulfamoyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl] 4-chloro-2-hydroxybenzenecarboximidate is [H]/N=C(/O[C@@H]1c2cc(S(=O)(=O)N(CC)CC)ccc2OC(C)(C)[C@H]1O)c1ccc(Cl)cc1O.
What is the InChIKey of [(3S,4R)-6-(diethylsulfamoyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl] 4-chloro-2-hydroxybenzenecarboximidate?
The InChIKey is UTAKGVYRMOKJRV-INFINQIGSA-N. The full InChI is InChI=1S/C22H27ClN2O6S/c1-5-25(6-2)32(28,29)14-8-10-18-16(12-14)19(20(27)22(3,4)31-18)30-21(24)15-9-7-13(23)11-17(15)26/h7-12,19-20,24,26-27H,5-6H2,1-4H3/b24-21+/t19-,20+/m1/s1.
What are the key properties of [(3S,4R)-6-(diethylsulfamoyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl] 4-chloro-2-hydroxybenzenecarboximidate?
[(3S,4R)-6-(diethylsulfamoyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl] 4-chloro-2-hydroxybenzenecarboximidate has a molecular weight of 482.99 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-6-(diethylsulfamoyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl] 4-chloro-2-hydroxybenzenecarboximidate is sourced from PubChem (CID 136636063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).