1-[benzyl-[(1-methylpyrazol-3-yl)methyl]sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C25H29N5O3S — CID 130356219

IUPAC1-[benzyl-[(1-methylpyrazol-3-yl)methyl]sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCn1ccc(CN(Cc2ccccc2)S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1
InChIInChI=1S/C25H29N5O3S/c1-29-14-13-21(27-29)17-30(16-18-7-3-2-4-8-18)34(32,33)28-25(31)26-24-22-11-5-9-19(22)15-20-10-6-12-23(20)24/h2-4,7-8,13-15H,5-6,9-12,16-17H2,1H3,(H2,26,28,31)
InChIKeyIVVYLQXPAPXFMQ-UHFFFAOYSA-N
MW479.61 g/mol
LogP3.47
Rot. Bonds7

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

1-[benzyl-[(1-methylpyrazol-3-yl)methyl]sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 130356219) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is 1-[benzyl-[(1-methylpyrazol-3-yl)methyl]sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[benzyl-[(1-methylpyrazol-3-yl)methyl]sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID130356219
Molecular FormulaC25H29N5O3S
Molecular Weight479.61 g/mol
Exact Mass479.20
IUPAC Name1-[benzyl-[(1-methylpyrazol-3-yl)methyl]sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCn1ccc(CN(Cc2ccccc2)S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1
InChIInChI=1S/C25H29N5O3S/c1-29-14-13-21(27-29)17-30(16-18-7-3-2-4-8-18)34(32,33)28-25(31)26-24-22-11-5-9-19(22)15-20-10-6-12-23(20)24/h2-4,7-8,13-15H,5-6,9-12,16-17H2,1H3,(H2,26,28,31)
InChIKeyIVVYLQXPAPXFMQ-UHFFFAOYSA-N
XLogP3.47
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[benzyl-[(1-methylpyrazol-3-yl)methyl]sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-[benzyl-[(1-methylpyrazol-3-yl)methyl]sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 130356219) is 1-[benzyl-[(1-methylpyrazol-3-yl)methyl]sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-[benzyl-[(1-methylpyrazol-3-yl)methyl]sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-[benzyl-[(1-methylpyrazol-3-yl)methyl]sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is Cn1ccc(CN(Cc2ccccc2)S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1.
What is the InChIKey of 1-[benzyl-[(1-methylpyrazol-3-yl)methyl]sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is IVVYLQXPAPXFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-29-14-13-21(27-29)17-30(16-18-7-3-2-4-8-18)34(32,33)28-25(31)26-24-22-11-5-9-19(22)15-20-10-6-12-23(20)24/h2-4,7-8,13-15H,5-6,9-12,16-17H2,1H3,(H2,26,28,31).
What are the key properties of 1-[benzyl-[(1-methylpyrazol-3-yl)methyl]sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-[benzyl-[(1-methylpyrazol-3-yl)methyl]sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 479.61 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzyl-[(1-methylpyrazol-3-yl)methyl]sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 130356219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).