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

C22H27N5O4S — CID 66859668

IUPAC(E)-N-(cyclopropylmethylsulfamoyl)-3-[5-(6-ethoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide
SMILESCCOc1ccc2ccn(-c3c(/C=C/C(=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)/b10-9+
InChIKeyWMXUMPVVLNPAHX-MDZDMXLPSA-N
MW457.56 g/mol
LogP2.44
Rot. Bonds9

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

(E)-N-(cyclopropylmethylsulfamoyl)-3-[5-(6-ethoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide (PubChem CID 66859668) has the molecular formula C22H27N5O4S and a molecular weight of 457.56 g/mol. Its IUPAC name is (E)-N-(cyclopropylmethylsulfamoyl)-3-[5-(6-ethoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(cyclopropylmethylsulfamoyl)-3-[5-(6-ethoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide
PubChem CID66859668
Molecular FormulaC22H27N5O4S
Molecular Weight457.56 g/mol
Exact Mass457.18
IUPAC Name(E)-N-(cyclopropylmethylsulfamoyl)-3-[5-(6-ethoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide
SMILESCCOc1ccc2ccn(-c3c(/C=C/C(=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)/b10-9+
InChIKeyWMXUMPVVLNPAHX-MDZDMXLPSA-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 (E)-N-(cyclopropylmethylsulfamoyl)-3-[5-(6-ethoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide?
The IUPAC name of (E)-N-(cyclopropylmethylsulfamoyl)-3-[5-(6-ethoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide (CID 66859668) is (E)-N-(cyclopropylmethylsulfamoyl)-3-[5-(6-ethoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(cyclopropylmethylsulfamoyl)-3-[5-(6-ethoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(cyclopropylmethylsulfamoyl)-3-[5-(6-ethoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide is CCOc1ccc2ccn(-c3c(/C=C/C(=O)NS(=O)(=O)NCC4CC4)c(C)nn3C)c2c1.
What is the InChIKey of (E)-N-(cyclopropylmethylsulfamoyl)-3-[5-(6-ethoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide?
The InChIKey is WMXUMPVVLNPAHX-MDZDMXLPSA-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)/b10-9+.
What are the key properties of (E)-N-(cyclopropylmethylsulfamoyl)-3-[5-(6-ethoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide?
(E)-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 (E)-N-(cyclopropylmethylsulfamoyl)-3-[5-(6-ethoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 66859668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).