1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methylpyrimidin-4-yl)sulfonylurea

C18H20N4O3S — CID 137403435

IUPAC1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methylpyrimidin-4-yl)sulfonylurea
SMILESCc1nccc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1
InChIInChI=1S/C18H20N4O3S/c1-11-19-9-8-16(20-11)26(24,25)22-18(23)21-17-14-6-2-4-12(14)10-13-5-3-7-15(13)17/h8-10H,2-7H2,1H3,(H2,21,22,23)
InChIKeyGWNYNXSTOOUDDG-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.27
Rot. Bonds3

About 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methylpyrimidin-4-yl)sulfonylurea

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methylpyrimidin-4-yl)sulfonylurea (PubChem CID 137403435) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methylpyrimidin-4-yl)sulfonylurea.

Molecular Properties

Compound Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methylpyrimidin-4-yl)sulfonylurea
PubChem CID137403435
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methylpyrimidin-4-yl)sulfonylurea
SMILESCc1nccc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1
InChIInChI=1S/C18H20N4O3S/c1-11-19-9-8-16(20-11)26(24,25)22-18(23)21-17-14-6-2-4-12(14)10-13-5-3-7-15(13)17/h8-10H,2-7H2,1H3,(H2,21,22,23)
InChIKeyGWNYNXSTOOUDDG-UHFFFAOYSA-N
XLogP2.27
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(6-methylpyrazin-2-yl)sulfonylurea
CID 137404473
CID 175753214
CID 175753214
2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N-methylpyrimidine-4-carboxamide
CID 137403439
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(2-oxopropyl)pyrimidin-2-yl]sulfonylurea
CID 157113726
6-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)pyridazine-3-carboxamide
CID 137403461
1-[6-(dimethylamino)pyridazin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137403949
1-(4,6-dimethylpyrimidin-5-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 155076553
1-(5-aminopyrazin-2-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 155076531
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(5-methoxypyrazin-2-yl)sulfonylurea
CID 155076516
CID 175753183
CID 175753183
1-(2,5-dimethyltriazol-4-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 164724230
3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N-methylpyridazine-4-carboxamide
CID 137404021

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methylpyrimidin-4-yl)sulfonylurea?
The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methylpyrimidin-4-yl)sulfonylurea (CID 137403435) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methylpyrimidin-4-yl)sulfonylurea.
What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methylpyrimidin-4-yl)sulfonylurea?
The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methylpyrimidin-4-yl)sulfonylurea is Cc1nccc(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-methylpyrimidin-4-yl)sulfonylurea?
The InChIKey is GWNYNXSTOOUDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-11-19-9-8-16(20-11)26(24,25)22-18(23)21-17-14-6-2-4-12(14)10-13-5-3-7-15(13)17/h8-10H,2-7H2,1H3,(H2,21,22,23).
What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methylpyrimidin-4-yl)sulfonylurea?
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methylpyrimidin-4-yl)sulfonylurea has a molecular weight of 372.45 g/mol, XLogP of 2.27, 3 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-(2-methylpyrimidin-4-yl)sulfonylurea is sourced from PubChem (CID 137403435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).