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

C23H31N5O4S — CID 155459315

IUPAC1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(2S,4R)-2-methyloxan-4-yl]-(1-methylpyrazol-4-yl)sulfamoyl]urea
SMILESC[C@H]1C[C@H](N(c2cnn(C)c2)S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)CCO1
InChIInChI=1S/C23H31N5O4S/c1-15-11-18(9-10-32-15)28(19-13-24-27(2)14-19)33(30,31)26-23(29)25-22-20-7-3-5-16(20)12-17-6-4-8-21(17)22/h12-15,18H,3-11H2,1-2H3,(H2,25,26,29)/t15-,18+/m0/s1
InChIKeyAHOZIOLLAAPTBW-MAUKXSAKSA-N
MW473.60 g/mol
LogP2.84
Rot. Bonds5

About 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

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 (PubChem CID 155459315) has the molecular formula C23H31N5O4S and a molecular weight of 473.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(2S,4R)-2-methyloxan-4-yl]-(1-methylpyrazol-4-yl)sulfamoyl]urea
PubChem CID155459315
Molecular FormulaC23H31N5O4S
Molecular Weight473.60 g/mol
Exact Mass473.21
IUPAC Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(2S,4R)-2-methyloxan-4-yl]-(1-methylpyrazol-4-yl)sulfamoyl]urea
SMILESC[C@H]1C[C@H](N(c2cnn(C)c2)S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)CCO1
InChIInChI=1S/C23H31N5O4S/c1-15-11-18(9-10-32-15)28(19-13-24-27(2)14-19)33(30,31)26-23(29)25-22-20-7-3-5-16(20)12-17-6-4-8-21(17)22/h12-15,18H,3-11H2,1-2H3,(H2,25,26,29)/t15-,18+/m0/s1
InChIKeyAHOZIOLLAAPTBW-MAUKXSAKSA-N
XLogP2.84
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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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-[[(2S,4R)-2-methyloxan-4-yl]-(1-methylpyrazol-4-yl)sulfamoyl]urea?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1C[C@H](N(c2cnn(C)c2)S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)CCO1.
What is the InChIKey of 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?
The InChIKey is AHOZIOLLAAPTBW-MAUKXSAKSA-N. The full InChI is InChI=1S/C23H31N5O4S/c1-15-11-18(9-10-32-15)28(19-13-24-27(2)14-19)33(30,31)26-23(29)25-22-20-7-3-5-16(20)12-17-6-4-8-21(17)22/h12-15,18H,3-11H2,1-2H3,(H2,25,26,29)/t15-,18+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 473.60 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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-[[(2S,4R)-2-methyloxan-4-yl]-(1-methylpyrazol-4-yl)sulfamoyl]urea is sourced from PubChem (CID 155459315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).