(2S)-2-[(E)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)ethenyl]pyrrolidine-1-carboxylic acid

C20H25N3O5S — CID 154996826

IUPAC(2S)-2-[(E)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)ethenyl]pyrrolidine-1-carboxylic acid
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)/C=C/[C@@H]1CCCN1C(=O)O
InChIInChI=1S/C20H25N3O5S/c24-19(22-29(27,28)11-9-15-6-3-10-23(15)20(25)26)21-18-16-7-1-4-13(16)12-14-5-2-8-17(14)18/h9,11-12,15H,1-8,10H2,(H,25,26)(H2,21,22,24)/b11-9+/t15-/m0/s1
InChIKeyNWCQRNXEWRCZIF-GDXASINISA-N
MW419.50 g/mol
LogP2.77
Rot. Bonds4

About (2S)-2-[(E)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)ethenyl]pyrrolidine-1-carboxylic acid

(2S)-2-[(E)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)ethenyl]pyrrolidine-1-carboxylic acid (PubChem CID 154996826) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is (2S)-2-[(E)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)ethenyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[(E)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)ethenyl]pyrrolidine-1-carboxylic acid
PubChem CID154996826
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Name(2S)-2-[(E)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)ethenyl]pyrrolidine-1-carboxylic acid
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)/C=C/[C@@H]1CCCN1C(=O)O
InChIInChI=1S/C20H25N3O5S/c24-19(22-29(27,28)11-9-15-6-3-10-23(15)20(25)26)21-18-16-7-1-4-13(16)12-14-5-2-8-17(14)18/h9,11-12,15H,1-8,10H2,(H,25,26)(H2,21,22,24)/b11-9+/t15-/m0/s1
InChIKeyNWCQRNXEWRCZIF-GDXASINISA-N
XLogP2.77
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(E)-2-[1-(cyclopropylmethyl)azetidin-2-yl]ethenyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 163563248
tert-butyl 5-[(2R)-2-[(E)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)ethenyl]pyrrolidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 157020649
1-[(Z)-3-aminoprop-1-enyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;2,2,2-trifluoroacetic acid
CID 175838171
1-[(E)-3-aminoprop-1-enyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;2,2,2-trifluoroacetic acid
CID 175838123
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(E)-3-methylpent-1-enyl]sulfonylurea
CID 155007218
1-(cyclopropylmethylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 154593397
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(E)-3-[(2S)-pyrrolidin-2-yl]prop-1-enyl]sulfonylurea
CID 154996748
2-[(E)-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]ethenyl]pyrrolidine-1-carboxylic acid
CID 175164867
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-methylpiperidin-1-yl)sulfonylurea
CID 130356337
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-piperidin-1-ylsulfonylurea
CID 130356216
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(E)-3-[methyl(methylsulfonyl)amino]prop-1-enyl]sulfonylurea
CID 156840081
tert-butyl 2-[(E)-2-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]ethenyl]pyrrolidine-1-carboxylate
CID 175164811

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(E)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)ethenyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[(E)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)ethenyl]pyrrolidine-1-carboxylic acid (CID 154996826) is (2S)-2-[(E)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)ethenyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[(E)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)ethenyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[(E)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)ethenyl]pyrrolidine-1-carboxylic acid is O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)/C=C/[C@@H]1CCCN1C(=O)O.
What is the InChIKey of (2S)-2-[(E)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)ethenyl]pyrrolidine-1-carboxylic acid?
The InChIKey is NWCQRNXEWRCZIF-GDXASINISA-N. The full InChI is InChI=1S/C20H25N3O5S/c24-19(22-29(27,28)11-9-15-6-3-10-23(15)20(25)26)21-18-16-7-1-4-13(16)12-14-5-2-8-17(14)18/h9,11-12,15H,1-8,10H2,(H,25,26)(H2,21,22,24)/b11-9+/t15-/m0/s1.
What are the key properties of (2S)-2-[(E)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)ethenyl]pyrrolidine-1-carboxylic acid?
(2S)-2-[(E)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)ethenyl]pyrrolidine-1-carboxylic acid has a molecular weight of 419.50 g/mol, XLogP of 2.77, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(E)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)ethenyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 154996826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).