3-[[3-[2-methoxyethyl(methyl)amino]-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid

C22H33N5O6S — CID 155187914

IUPAC3-[[3-[2-methoxyethyl(methyl)amino]-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid
SMILESCOCCN(C)c1ccc(C(C)C)c(NC(=O)NS(=O)(=O)c2cc(C(=O)O)n(C)n2)c1C(C)C
InChIInChI=1S/C22H33N5O6S/c1-13(2)15-8-9-16(26(5)10-11-33-7)19(14(3)4)20(15)23-22(30)25-34(31,32)18-12-17(21(28)29)27(6)24-18/h8-9,12-14H,10-11H2,1-7H3,(H,28,29)(H2,23,25,30)
InChIKeyGYABGHUJZLQMCL-UHFFFAOYSA-N
MW495.60 g/mol
LogP2.96
Rot. Bonds10

About 3-[[3-[2-methoxyethyl(methyl)amino]-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid

3-[[3-[2-methoxyethyl(methyl)amino]-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid (PubChem CID 155187914) has the molecular formula C22H33N5O6S and a molecular weight of 495.60 g/mol. Its IUPAC name is 3-[[3-[2-methoxyethyl(methyl)amino]-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[3-[2-methoxyethyl(methyl)amino]-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid
PubChem CID155187914
Molecular FormulaC22H33N5O6S
Molecular Weight495.60 g/mol
Exact Mass495.22
IUPAC Name3-[[3-[2-methoxyethyl(methyl)amino]-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid
SMILESCOCCN(C)c1ccc(C(C)C)c(NC(=O)NS(=O)(=O)c2cc(C(=O)O)n(C)n2)c1C(C)C
InChIInChI=1S/C22H33N5O6S/c1-13(2)15-8-9-16(26(5)10-11-33-7)19(14(3)4)20(15)23-22(30)25-34(31,32)18-12-17(21(28)29)27(6)24-18/h8-9,12-14H,10-11H2,1-7H3,(H,28,29)(H2,23,25,30)
InChIKeyGYABGHUJZLQMCL-UHFFFAOYSA-N
XLogP2.96
TPSA142.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[2-methoxyethyl(methyl)amino]-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 3-[[3-[2-methoxyethyl(methyl)amino]-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid (CID 155187914) is 3-[[3-[2-methoxyethyl(methyl)amino]-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[[3-[2-methoxyethyl(methyl)amino]-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-[[3-[2-methoxyethyl(methyl)amino]-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid is COCCN(C)c1ccc(C(C)C)c(NC(=O)NS(=O)(=O)c2cc(C(=O)O)n(C)n2)c1C(C)C.
What is the InChIKey of 3-[[3-[2-methoxyethyl(methyl)amino]-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is GYABGHUJZLQMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O6S/c1-13(2)15-8-9-16(26(5)10-11-33-7)19(14(3)4)20(15)23-22(30)25-34(31,32)18-12-17(21(28)29)27(6)24-18/h8-9,12-14H,10-11H2,1-7H3,(H,28,29)(H2,23,25,30).
What are the key properties of 3-[[3-[2-methoxyethyl(methyl)amino]-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid?
3-[[3-[2-methoxyethyl(methyl)amino]-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 495.60 g/mol, XLogP of 2.96, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[2-methoxyethyl(methyl)amino]-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 155187914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).