(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide

C22H25ClN4O4S — CID 29203676

IUPAC(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide
SMILESCc1nn(CC(C)C)c(Cl)c1/C=C/C(=O)Nc1cccc(S(=O)(=O)NCc2ccco2)c1
InChIInChI=1S/C22H25ClN4O4S/c1-15(2)14-27-22(23)20(16(3)26-27)9-10-21(28)25-17-6-4-8-19(12-17)32(29,30)24-13-18-7-5-11-31-18/h4-12,15,24H,13-14H2,1-3H3,(H,25,28)/b10-9+
InChIKeyGMALVBZXKPNUHJ-MDZDMXLPSA-N
MW476.99 g/mol
LogP4.22
Rot. Bonds9

About (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide

(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide (PubChem CID 29203676) has the molecular formula C22H25ClN4O4S and a molecular weight of 476.99 g/mol. Its IUPAC name is (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide
PubChem CID29203676
Molecular FormulaC22H25ClN4O4S
Molecular Weight476.99 g/mol
Exact Mass476.13
IUPAC Name(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide
SMILESCc1nn(CC(C)C)c(Cl)c1/C=C/C(=O)Nc1cccc(S(=O)(=O)NCc2ccco2)c1
InChIInChI=1S/C22H25ClN4O4S/c1-15(2)14-27-22(23)20(16(3)26-27)9-10-21(28)25-17-6-4-8-19(12-17)32(29,30)24-13-18-7-5-11-31-18/h4-12,15,24H,13-14H2,1-3H3,(H,25,28)/b10-9+
InChIKeyGMALVBZXKPNUHJ-MDZDMXLPSA-N
XLogP4.22
TPSA106.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.99
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(3,4-difluorophenyl)prop-2-enamide
CID 26245113
(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-N-[3-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide
CID 26590143
N-[3-[[(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]amino]phenyl]pyridine-3-carboxamide
CID 39679309
(E)-N-[3-(dimethylsulfamoyl)phenyl]-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide
CID 42992514
(E)-N-[3-(furan-2-ylmethylsulfamoyl)phenyl]-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enamide
CID 24604937
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[3-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide
CID 26590181
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2,5-difluorophenyl)prop-2-enamide
CID 18230743
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)prop-2-enamide
CID 9370114
N-[3-(furan-2-ylmethylsulfamoyl)phenyl]-4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxamide
CID 55704554
(E)-N-(3-fluorophenyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide
CID 9412526
N-[3-(furan-2-ylmethylsulfamoyl)phenyl]pentanamide
CID 51154986
(E)-N-[2-acetamido-5-(trifluoromethyl)phenyl]-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide
CID 51126167

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide (CID 29203676) is (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide is Cc1nn(CC(C)C)c(Cl)c1/C=C/C(=O)Nc1cccc(S(=O)(=O)NCc2ccco2)c1.
What is the InChIKey of (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide?
The InChIKey is GMALVBZXKPNUHJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H25ClN4O4S/c1-15(2)14-27-22(23)20(16(3)26-27)9-10-21(28)25-17-6-4-8-19(12-17)32(29,30)24-13-18-7-5-11-31-18/h4-12,15,24H,13-14H2,1-3H3,(H,25,28)/b10-9+.
What are the key properties of (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide?
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide has a molecular weight of 476.99 g/mol, XLogP of 4.22, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide is sourced from PubChem (CID 29203676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).