5-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]-2-methylfuran-3-carboxylic acid

C19H21N3O5S — CID 170717716

IUPAC5-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]-2-methylfuran-3-carboxylic acid
SMILES[H]N=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cc(C(=O)O)c(C)o1
InChIInChI=1S/C19H21N3O5S/c1-10-15(18(23)24)9-16(27-10)28(20,26)22-19(25)21-17-13-6-2-4-11(13)8-12-5-3-7-14(12)17/h8-9H,2-7H2,1H3,(H,23,24)(H3,20,21,22,25,26)
InChIKeyBOQKYOUTIZUJJO-UHFFFAOYSA-N
MW403.46 g/mol
LogP3.41
Rot. Bonds4

About 5-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]-2-methylfuran-3-carboxylic acid

5-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]-2-methylfuran-3-carboxylic acid (PubChem CID 170717716) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is 5-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]-2-methylfuran-3-carboxylic acid
PubChem CID170717716
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Name5-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]-2-methylfuran-3-carboxylic acid
SMILES[H]N=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cc(C(=O)O)c(C)o1
InChIInChI=1S/C19H21N3O5S/c1-10-15(18(23)24)9-16(27-10)28(20,26)22-19(25)21-17-13-6-2-4-11(13)8-12-5-3-7-14(12)17/h8-9H,2-7H2,1H3,(H,23,24)(H3,20,21,22,25,26)
InChIKeyBOQKYOUTIZUJJO-UHFFFAOYSA-N
XLogP3.41
TPSA132.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-2-methylfuran-3-carboxylic acid
CID 170717755
1-[[4-(bromomethyl)furan-2-yl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 170717815
1-[4-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)-5-methylfuran-2-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 134247768
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-piperidin-1-ylsulfonylurea
CID 130356216
1-(3,5-dimethylmorpholin-4-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 130356184
1-(4,6-dimethylpyrimidin-5-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 155076553
1-[[(E)-3-amino-3-methylbut-1-enyl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 156840085
1-butan-2-ylsulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 142529699
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]urea
CID 146394383
CID 175753214
CID 175753214
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-methylpiperidin-1-yl)sulfonylurea
CID 130356337
1-[4-(2-hydroxypropan-2-yl)-5-methylfuran-2-yl]sulfonyl-3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-4-yl)urea
CID 134258190

Frequently Asked Questions

What is the IUPAC name of 5-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]-2-methylfuran-3-carboxylic acid (CID 170717716) is 5-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]-2-methylfuran-3-carboxylic acid is [H]N=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cc(C(=O)O)c(C)o1.
What is the InChIKey of 5-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is BOQKYOUTIZUJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-10-15(18(23)24)9-16(27-10)28(20,26)22-19(25)21-17-13-6-2-4-11(13)8-12-5-3-7-14(12)17/h8-9H,2-7H2,1H3,(H,23,24)(H3,20,21,22,25,26).
What are the key properties of 5-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]-2-methylfuran-3-carboxylic acid?
5-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 403.46 g/mol, XLogP of 3.41, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 170717716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).