butylsulfamoyl 3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoate

C20H23ClN4O4S — CID 91116542

IUPACbutylsulfamoyl 3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoate
SMILESCCCCNS(=O)(=O)OC(=O)C=Cc1c(C)nn(C)c1-n1ccc2cc(Cl)ccc21
InChIInChI=1S/C20H23ClN4O4S/c1-4-5-11-22-30(27,28)29-19(26)9-7-17-14(2)23-24(3)20(17)25-12-10-15-13-16(21)6-8-18(15)25/h6-10,12-13,22H,4-5,11H2,1-3H3
InChIKeyDXJWHLUQTOVULY-UHFFFAOYSA-N
MW450.95 g/mol
LogP3.52
Rot. Bonds8

About butylsulfamoyl 3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoate

butylsulfamoyl 3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoate (PubChem CID 91116542) has the molecular formula C20H23ClN4O4S and a molecular weight of 450.95 g/mol. Its IUPAC name is butylsulfamoyl 3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Namebutylsulfamoyl 3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoate
PubChem CID91116542
Molecular FormulaC20H23ClN4O4S
Molecular Weight450.95 g/mol
Exact Mass450.11
IUPAC Namebutylsulfamoyl 3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoate
SMILESCCCCNS(=O)(=O)OC(=O)C=Cc1c(C)nn(C)c1-n1ccc2cc(Cl)ccc21
InChIInChI=1S/C20H23ClN4O4S/c1-4-5-11-22-30(27,28)29-19(26)9-7-17-14(2)23-24(3)20(17)25-12-10-15-13-16(21)6-8-18(15)25/h6-10,12-13,22H,4-5,11H2,1-3H3
InChIKeyDXJWHLUQTOVULY-UHFFFAOYSA-N
XLogP3.52
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.95
LogP ≤ 53.52
H-Bond Donors ≤ 51
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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Related Compounds

3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
CID 66861089
ethyl 3-[1,3-dimethyl-5-(5-methylindol-1-yl)pyrazol-4-yl]prop-2-enoate
CID 77197942
(E)-3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(4-methylpentylsulfonyl)prop-2-enamide
CID 66860960
3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-cyclopropylsulfonylprop-2-enamide
CID 66859570
(E)-N-[1-(butylamino)prop-2-enylsulfonyl]-3-[5-(6-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide
CID 174588770
3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(cyclohexylsulfamoyl)prop-2-enamide
CID 66860608
potassium;(E)-3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enal;hydride
CID 173137136
3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(4-hydroxypiperidin-1-yl)sulfonylprop-2-enamide
CID 66860709
butyl N-[3-[5-(5-cyanoindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoyl]sulfamate
CID 91208465
3-[5-(5-cyanoindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
CID 66860461
1-[2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]-3-propylurea
CID 69089810
(E)-N-(butylsulfamoyl)-3-[5-[6-(cyclopropylmethoxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]prop-2-enamide
CID 66861251

Frequently Asked Questions

What is the IUPAC name of butylsulfamoyl 3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of butylsulfamoyl 3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoate (CID 91116542) is butylsulfamoyl 3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for butylsulfamoyl 3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for butylsulfamoyl 3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoate is CCCCNS(=O)(=O)OC(=O)C=Cc1c(C)nn(C)c1-n1ccc2cc(Cl)ccc21.
What is the InChIKey of butylsulfamoyl 3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoate?
The InChIKey is DXJWHLUQTOVULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O4S/c1-4-5-11-22-30(27,28)29-19(26)9-7-17-14(2)23-24(3)20(17)25-12-10-15-13-16(21)6-8-18(15)25/h6-10,12-13,22H,4-5,11H2,1-3H3.
What are the key properties of butylsulfamoyl 3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoate?
butylsulfamoyl 3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoate has a molecular weight of 450.95 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butylsulfamoyl 3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 91116542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).