1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyltetrazol-5-yl)-(oxan-4-yl)sulfamoyl]urea

C20H27N7O4S — CID 155459327

IUPAC1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyltetrazol-5-yl)-(oxan-4-yl)sulfamoyl]urea
SMILESCn1nnc(N(C2CCOCC2)S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1
InChIInChI=1S/C20H27N7O4S/c1-26-23-19(22-25-26)27(15-8-10-31-11-9-15)32(29,30)24-20(28)21-18-16-6-2-4-13(16)12-14-5-3-7-17(14)18/h12,15H,2-11H2,1H3,(H2,21,24,28)
InChIKeyGLMDABBBDZCBSM-UHFFFAOYSA-N
MW461.55 g/mol
LogP1.24
Rot. Bonds5

About 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyltetrazol-5-yl)-(oxan-4-yl)sulfamoyl]urea

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyltetrazol-5-yl)-(oxan-4-yl)sulfamoyl]urea (PubChem CID 155459327) has the molecular formula C20H27N7O4S and a molecular weight of 461.55 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyltetrazol-5-yl)-(oxan-4-yl)sulfamoyl]urea.

Molecular Properties

Compound Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyltetrazol-5-yl)-(oxan-4-yl)sulfamoyl]urea
PubChem CID155459327
Molecular FormulaC20H27N7O4S
Molecular Weight461.55 g/mol
Exact Mass461.18
IUPAC Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyltetrazol-5-yl)-(oxan-4-yl)sulfamoyl]urea
SMILESCn1nnc(N(C2CCOCC2)S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1
InChIInChI=1S/C20H27N7O4S/c1-26-23-19(22-25-26)27(15-8-10-31-11-9-15)32(29,30)24-20(28)21-18-16-6-2-4-13(16)12-14-5-3-7-17(14)18/h12,15H,2-11H2,1H3,(H2,21,24,28)
InChIKeyGLMDABBBDZCBSM-UHFFFAOYSA-N
XLogP1.24
TPSA131.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methyl-1,2,4-triazol-3-yl)-(oxan-4-yl)sulfamoyl]urea
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sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[(2-methyltetrazol-5-yl)-(oxan-4-yl)sulfamoyl]azanide
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1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[oxan-4-yl-(1-propan-2-ylpyrazol-4-yl)sulfamoyl]urea
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1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpiperidin-4-yl)-[1-(oxetan-3-yl)pyrazol-4-yl]sulfamoyl]urea
CID 155225134
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(2S,4R)-2-methyloxan-4-yl]-(1-methylpyrazol-4-yl)sulfamoyl]urea
CID 155459315
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[oxan-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfamoyl]urea
CID 147043030
CID 175825416
CID 175825416
1-(2,5-dimethyltriazol-4-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 164724230
1-[(3,4-dimethyl-1,2-oxazol-5-yl)-(1-methylpiperidin-3-yl)sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 155459331

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyltetrazol-5-yl)-(oxan-4-yl)sulfamoyl]urea?
The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyltetrazol-5-yl)-(oxan-4-yl)sulfamoyl]urea (CID 155459327) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyltetrazol-5-yl)-(oxan-4-yl)sulfamoyl]urea.
What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyltetrazol-5-yl)-(oxan-4-yl)sulfamoyl]urea?
The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyltetrazol-5-yl)-(oxan-4-yl)sulfamoyl]urea is Cn1nnc(N(C2CCOCC2)S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1.
What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyltetrazol-5-yl)-(oxan-4-yl)sulfamoyl]urea?
The InChIKey is GLMDABBBDZCBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O4S/c1-26-23-19(22-25-26)27(15-8-10-31-11-9-15)32(29,30)24-20(28)21-18-16-6-2-4-13(16)12-14-5-3-7-17(14)18/h12,15H,2-11H2,1H3,(H2,21,24,28).
What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyltetrazol-5-yl)-(oxan-4-yl)sulfamoyl]urea?
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyltetrazol-5-yl)-(oxan-4-yl)sulfamoyl]urea has a molecular weight of 461.55 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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-[(2-methyltetrazol-5-yl)-(oxan-4-yl)sulfamoyl]urea is sourced from PubChem (CID 155459327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).