N-(cyclopropylmethylsulfamoyl)-3-[5-(6-ethoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide

C22H27N5O4S — CID 66859669

IUPACN-(cyclopropylmethylsulfamoyl)-3-[5-(6-ethoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide
SMILESCCOc1ccc2ccn(-c3c(C=CC(=O)NS(=O)(=O)NCC4CC4)c(C)nn3C)c2c1
InChIInChI=1S/C22H27N5O4S/c1-4-31-18-8-7-17-11-12-27(20(17)13-18)22-19(15(2)24-26(22)3)9-10-21(28)25-32(29,30)23-14-16-5-6-16/h7-13,16,23H,4-6,14H2,1-3H3,(H,25,28)
InChIKeyWMXUMPVVLNPAHX-UHFFFAOYSA-N
MW457.56 g/mol
LogP2.44
Rot. Bonds9

About N-(cyclopropylmethylsulfamoyl)-3-[5-(6-ethoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide

N-(cyclopropylmethylsulfamoyl)-3-[5-(6-ethoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide (PubChem CID 66859669) has the molecular formula C22H27N5O4S and a molecular weight of 457.56 g/mol. Its IUPAC name is N-(cyclopropylmethylsulfamoyl)-3-[5-(6-ethoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-(cyclopropylmethylsulfamoyl)-3-[5-(6-ethoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide
PubChem CID66859669
Molecular FormulaC22H27N5O4S
Molecular Weight457.56 g/mol
Exact Mass457.18
IUPAC NameN-(cyclopropylmethylsulfamoyl)-3-[5-(6-ethoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide
SMILESCCOc1ccc2ccn(-c3c(C=CC(=O)NS(=O)(=O)NCC4CC4)c(C)nn3C)c2c1
InChIInChI=1S/C22H27N5O4S/c1-4-31-18-8-7-17-11-12-27(20(17)13-18)22-19(15(2)24-26(22)3)9-10-21(28)25-32(29,30)23-14-16-5-6-16/h7-13,16,23H,4-6,14H2,1-3H3,(H,25,28)
InChIKeyWMXUMPVVLNPAHX-UHFFFAOYSA-N
XLogP2.44
TPSA107.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethylsulfamoyl)-3-[5-(6-ethoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide?
The IUPAC name of N-(cyclopropylmethylsulfamoyl)-3-[5-(6-ethoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide (CID 66859669) is N-(cyclopropylmethylsulfamoyl)-3-[5-(6-ethoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for N-(cyclopropylmethylsulfamoyl)-3-[5-(6-ethoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide?
The canonical SMILES for N-(cyclopropylmethylsulfamoyl)-3-[5-(6-ethoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide is CCOc1ccc2ccn(-c3c(C=CC(=O)NS(=O)(=O)NCC4CC4)c(C)nn3C)c2c1.
What is the InChIKey of N-(cyclopropylmethylsulfamoyl)-3-[5-(6-ethoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide?
The InChIKey is WMXUMPVVLNPAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S/c1-4-31-18-8-7-17-11-12-27(20(17)13-18)22-19(15(2)24-26(22)3)9-10-21(28)25-32(29,30)23-14-16-5-6-16/h7-13,16,23H,4-6,14H2,1-3H3,(H,25,28).
What are the key properties of N-(cyclopropylmethylsulfamoyl)-3-[5-(6-ethoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide?
N-(cyclopropylmethylsulfamoyl)-3-[5-(6-ethoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide has a molecular weight of 457.56 g/mol, XLogP of 2.44, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethylsulfamoyl)-3-[5-(6-ethoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 66859669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).