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

C20H25N5O4S — CID 66860944

IUPAC(E)-N-(butylsulfamoyl)-3-[5-(6-hydroxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide
SMILESCCCCNS(=O)(=O)NC(=O)/C=C/c1c(C)nn(C)c1-n1ccc2ccc(O)cc21
InChIInChI=1S/C20H25N5O4S/c1-4-5-11-21-30(28,29)23-19(27)9-8-17-14(2)22-24(3)20(17)25-12-10-15-6-7-16(26)13-18(15)25/h6-10,12-13,21,26H,4-5,11H2,1-3H3,(H,23,27)/b9-8+
InChIKeyRXAYFKLSCAYQFE-CMDGGOBGSA-N
MW431.52 g/mol
LogP2.14
Rot. Bonds8

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

(E)-N-(butylsulfamoyl)-3-[5-(6-hydroxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide (PubChem CID 66860944) has the molecular formula C20H25N5O4S and a molecular weight of 431.52 g/mol. Its IUPAC name is (E)-N-(butylsulfamoyl)-3-[5-(6-hydroxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(butylsulfamoyl)-3-[5-(6-hydroxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide
PubChem CID66860944
Molecular FormulaC20H25N5O4S
Molecular Weight431.52 g/mol
Exact Mass431.16
IUPAC Name(E)-N-(butylsulfamoyl)-3-[5-(6-hydroxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide
SMILESCCCCNS(=O)(=O)NC(=O)/C=C/c1c(C)nn(C)c1-n1ccc2ccc(O)cc21
InChIInChI=1S/C20H25N5O4S/c1-4-5-11-21-30(28,29)23-19(27)9-8-17-14(2)22-24(3)20(17)25-12-10-15-6-7-16(26)13-18(15)25/h6-10,12-13,21,26H,4-5,11H2,1-3H3,(H,23,27)/b9-8+
InChIKeyRXAYFKLSCAYQFE-CMDGGOBGSA-N
XLogP2.14
TPSA118.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(butylsulfamoyl)-3-[5-(6-hydroxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide?
The IUPAC name of (E)-N-(butylsulfamoyl)-3-[5-(6-hydroxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide (CID 66860944) is (E)-N-(butylsulfamoyl)-3-[5-(6-hydroxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(butylsulfamoyl)-3-[5-(6-hydroxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(butylsulfamoyl)-3-[5-(6-hydroxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide is CCCCNS(=O)(=O)NC(=O)/C=C/c1c(C)nn(C)c1-n1ccc2ccc(O)cc21.
What is the InChIKey of (E)-N-(butylsulfamoyl)-3-[5-(6-hydroxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide?
The InChIKey is RXAYFKLSCAYQFE-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H25N5O4S/c1-4-5-11-21-30(28,29)23-19(27)9-8-17-14(2)22-24(3)20(17)25-12-10-15-6-7-16(26)13-18(15)25/h6-10,12-13,21,26H,4-5,11H2,1-3H3,(H,23,27)/b9-8+.
What are the key properties of (E)-N-(butylsulfamoyl)-3-[5-(6-hydroxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide?
(E)-N-(butylsulfamoyl)-3-[5-(6-hydroxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide has a molecular weight of 431.52 g/mol, XLogP of 2.14, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(butylsulfamoyl)-3-[5-(6-hydroxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 66860944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).