1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(E)-3-[(2S)-pyrrolidin-2-yl]prop-1-enyl]sulfonylurea

C20H27N3O3S — CID 154996748

IUPAC1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(E)-3-[(2S)-pyrrolidin-2-yl]prop-1-enyl]sulfonylurea
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)/C=C/C[C@@H]1CCCN1
InChIInChI=1S/C20H27N3O3S/c24-20(23-27(25,26)12-4-8-16-7-3-11-21-16)22-19-17-9-1-5-14(17)13-15-6-2-10-18(15)19/h4,12-13,16,21H,1-3,5-11H2,(H2,22,23,24)/b12-4+/t16-/m0/s1
InChIKeyGXLBUQZEGJUGHK-FIWCQECFSA-N
MW389.52 g/mol
LogP2.77
Rot. Bonds5

About 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(E)-3-[(2S)-pyrrolidin-2-yl]prop-1-enyl]sulfonylurea

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(E)-3-[(2S)-pyrrolidin-2-yl]prop-1-enyl]sulfonylurea (PubChem CID 154996748) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(E)-3-[(2S)-pyrrolidin-2-yl]prop-1-enyl]sulfonylurea.

Molecular Properties

Compound Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(E)-3-[(2S)-pyrrolidin-2-yl]prop-1-enyl]sulfonylurea
PubChem CID154996748
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(E)-3-[(2S)-pyrrolidin-2-yl]prop-1-enyl]sulfonylurea
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)/C=C/C[C@@H]1CCCN1
InChIInChI=1S/C20H27N3O3S/c24-20(23-27(25,26)12-4-8-16-7-3-11-21-16)22-19-17-9-1-5-14(17)13-15-6-2-10-18(15)19/h4,12-13,16,21H,1-3,5-11H2,(H2,22,23,24)/b12-4+/t16-/m0/s1
InChIKeyGXLBUQZEGJUGHK-FIWCQECFSA-N
XLogP2.77
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(E)-3-[methyl(methylsulfonyl)amino]prop-1-enyl]sulfonylurea
CID 156840081
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-piperidin-2-ylsulfonylurea
CID 137403631
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
(2S)-2-[(E)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)ethenyl]pyrrolidine-1-carboxylic acid
CID 154996826
4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)butanamide
CID 142529569
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methoxyethylsulfonyl)urea
CID 166047737
1-[2-(1,1-diethyl-2-methylpyrrolidin-1-ium-2-yl)ethenylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea bromide
CID 154996682
CID 175947001
CID 175947001
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-methylpiperidin-1-yl)sulfonylurea
CID 130356337
N-acetyl-4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)butanamide
CID 142529593

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(E)-3-[(2S)-pyrrolidin-2-yl]prop-1-enyl]sulfonylurea?
The IUPAC name of 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) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(E)-3-[(2S)-pyrrolidin-2-yl]prop-1-enyl]sulfonylurea.
What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(E)-3-[(2S)-pyrrolidin-2-yl]prop-1-enyl]sulfonylurea?
The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(E)-3-[(2S)-pyrrolidin-2-yl]prop-1-enyl]sulfonylurea is O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)/C=C/C[C@@H]1CCCN1.
What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(E)-3-[(2S)-pyrrolidin-2-yl]prop-1-enyl]sulfonylurea?
The InChIKey is GXLBUQZEGJUGHK-FIWCQECFSA-N. The full InChI is InChI=1S/C20H27N3O3S/c24-20(23-27(25,26)12-4-8-16-7-3-11-21-16)22-19-17-9-1-5-14(17)13-15-6-2-10-18(15)19/h4,12-13,16,21H,1-3,5-11H2,(H2,22,23,24)/b12-4+/t16-/m0/s1.
What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(E)-3-[(2S)-pyrrolidin-2-yl]prop-1-enyl]sulfonylurea?
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(E)-3-[(2S)-pyrrolidin-2-yl]prop-1-enyl]sulfonylurea has a molecular weight of 389.52 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(E)-3-[(2S)-pyrrolidin-2-yl]prop-1-enyl]sulfonylurea is sourced from PubChem (CID 154996748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).