methyl 5-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-3-methylfuran-2-carboxylate

C20H21ClN2O6S — CID 170717762

IUPACmethyl 5-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-3-methylfuran-2-carboxylate
SMILESCOC(=O)c1oc(S(=O)(=O)NC(=O)Nc2c3c(c(Cl)c4c2CCC4)CCC3)cc1C
InChIInChI=1S/C20H21ClN2O6S/c1-10-9-15(29-18(10)19(24)28-2)30(26,27)23-20(25)22-17-13-7-3-5-11(13)16(21)12-6-4-8-14(12)17/h9H,3-8H2,1-2H3,(H2,22,23,25)
InChIKeyWMMAIORAPRWHSX-UHFFFAOYSA-N
MW452.92 g/mol
LogP3.52
Rot. Bonds4

About methyl 5-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-3-methylfuran-2-carboxylate

methyl 5-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-3-methylfuran-2-carboxylate (PubChem CID 170717762) has the molecular formula C20H21ClN2O6S and a molecular weight of 452.92 g/mol. Its IUPAC name is methyl 5-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-3-methylfuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-3-methylfuran-2-carboxylate
PubChem CID170717762
Molecular FormulaC20H21ClN2O6S
Molecular Weight452.92 g/mol
Exact Mass452.08
IUPAC Namemethyl 5-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-3-methylfuran-2-carboxylate
SMILESCOC(=O)c1oc(S(=O)(=O)NC(=O)Nc2c3c(c(Cl)c4c2CCC4)CCC3)cc1C
InChIInChI=1S/C20H21ClN2O6S/c1-10-9-15(29-18(10)19(24)28-2)30(26,27)23-20(25)22-17-13-7-3-5-11(13)16(21)12-6-4-8-14(12)17/h9H,3-8H2,1-2H3,(H2,22,23,25)
InChIKeyWMMAIORAPRWHSX-UHFFFAOYSA-N
XLogP3.52
TPSA114.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-3-methylfuran-2-carboxylate?
The IUPAC name of methyl 5-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-3-methylfuran-2-carboxylate (CID 170717762) is methyl 5-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-3-methylfuran-2-carboxylate.
What is the SMILES notation for methyl 5-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-3-methylfuran-2-carboxylate?
The canonical SMILES for methyl 5-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-3-methylfuran-2-carboxylate is COC(=O)c1oc(S(=O)(=O)NC(=O)Nc2c3c(c(Cl)c4c2CCC4)CCC3)cc1C.
What is the InChIKey of methyl 5-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-3-methylfuran-2-carboxylate?
The InChIKey is WMMAIORAPRWHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O6S/c1-10-9-15(29-18(10)19(24)28-2)30(26,27)23-20(25)22-17-13-7-3-5-11(13)16(21)12-6-4-8-14(12)17/h9H,3-8H2,1-2H3,(H2,22,23,25).
What are the key properties of methyl 5-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-3-methylfuran-2-carboxylate?
methyl 5-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-3-methylfuran-2-carboxylate has a molecular weight of 452.92 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-3-methylfuran-2-carboxylate is sourced from PubChem (CID 170717762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).