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

C18H25N3O5S2 — CID 156840081

IUPAC1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(E)-3-[methyl(methylsulfonyl)amino]prop-1-enyl]sulfonylurea
SMILESCN(C/C=C/S(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2)S(C)(=O)=O
InChIInChI=1S/C18H25N3O5S2/c1-21(27(2,23)24)10-5-11-28(25,26)20-18(22)19-17-15-8-3-6-13(15)12-14-7-4-9-16(14)17/h5,11-12H,3-4,6-10H2,1-2H3,(H2,19,20,22)/b11-5+
InChIKeyXIEJMVJSUXKCAK-VZUCSPMQSA-N
MW427.55 g/mol
LogP1.52
Rot. Bonds6

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

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(E)-3-[methyl(methylsulfonyl)amino]prop-1-enyl]sulfonylurea (PubChem CID 156840081) has the molecular formula C18H25N3O5S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(E)-3-[methyl(methylsulfonyl)amino]prop-1-enyl]sulfonylurea.

Molecular Properties

Compound Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(E)-3-[methyl(methylsulfonyl)amino]prop-1-enyl]sulfonylurea
PubChem CID156840081
Molecular FormulaC18H25N3O5S2
Molecular Weight427.55 g/mol
Exact Mass427.12
IUPAC Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(E)-3-[methyl(methylsulfonyl)amino]prop-1-enyl]sulfonylurea
SMILESCN(C/C=C/S(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2)S(C)(=O)=O
InChIInChI=1S/C18H25N3O5S2/c1-21(27(2,23)24)10-5-11-28(25,26)20-18(22)19-17-15-8-3-6-13(15)12-14-7-4-9-16(14)17/h5,11-12H,3-4,6-10H2,1-2H3,(H2,19,20,22)/b11-5+
InChIKeyXIEJMVJSUXKCAK-VZUCSPMQSA-N
XLogP1.52
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(E)-3-[methyl(methylsulfonyl)amino]prop-1-enyl]sulfonylurea?
The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(E)-3-[methyl(methylsulfonyl)amino]prop-1-enyl]sulfonylurea (CID 156840081) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(E)-3-[methyl(methylsulfonyl)amino]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-[methyl(methylsulfonyl)amino]prop-1-enyl]sulfonylurea?
The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(E)-3-[methyl(methylsulfonyl)amino]prop-1-enyl]sulfonylurea is CN(C/C=C/S(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2)S(C)(=O)=O.
What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(E)-3-[methyl(methylsulfonyl)amino]prop-1-enyl]sulfonylurea?
The InChIKey is XIEJMVJSUXKCAK-VZUCSPMQSA-N. The full InChI is InChI=1S/C18H25N3O5S2/c1-21(27(2,23)24)10-5-11-28(25,26)20-18(22)19-17-15-8-3-6-13(15)12-14-7-4-9-16(14)17/h5,11-12H,3-4,6-10H2,1-2H3,(H2,19,20,22)/b11-5+.
What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(E)-3-[methyl(methylsulfonyl)amino]prop-1-enyl]sulfonylurea?
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(E)-3-[methyl(methylsulfonyl)amino]prop-1-enyl]sulfonylurea has a molecular weight of 427.55 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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-[methyl(methylsulfonyl)amino]prop-1-enyl]sulfonylurea is sourced from PubChem (CID 156840081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).