(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide

C20H27ClN4O4S — CID 43000050

IUPAC(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide
SMILESCCCCn1nc(C)c(/C=C/C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2OC)c1Cl
InChIInChI=1S/C20H27ClN4O4S/c1-6-7-12-25-20(21)16(14(2)23-25)9-11-19(26)22-17-13-15(8-10-18(17)29-5)30(27,28)24(3)4/h8-11,13H,6-7,12H2,1-5H3,(H,22,26)/b11-9+
InChIKeyRGRXQIOBHNTOCD-PKNBQFBNSA-N
MW454.98 g/mol
LogP3.56
Rot. Bonds9

About (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide

(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide (PubChem CID 43000050) has the molecular formula C20H27ClN4O4S and a molecular weight of 454.98 g/mol. Its IUPAC name is (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide
PubChem CID43000050
Molecular FormulaC20H27ClN4O4S
Molecular Weight454.98 g/mol
Exact Mass454.14
IUPAC Name(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide
SMILESCCCCn1nc(C)c(/C=C/C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2OC)c1Cl
InChIInChI=1S/C20H27ClN4O4S/c1-6-7-12-25-20(21)16(14(2)23-25)9-11-19(26)22-17-13-15(8-10-18(17)29-5)30(27,28)24(3)4/h8-11,13H,6-7,12H2,1-5H3,(H,22,26)/b11-9+
InChIKeyRGRXQIOBHNTOCD-PKNBQFBNSA-N
XLogP3.56
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.98
LogP ≤ 53.56
H-Bond Donors ≤ 51
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-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 42999695
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide
CID 26586348
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 26358254
N-(5-acetamido-2-methoxyphenyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide
CID 74493622
(2-methoxyphenyl) 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 76857996
(E)-N-(1,3-benzodioxol-5-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
CID 8869941
(E)-N-(3-acetamido-4-methoxyphenyl)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide
CID 33308735
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 39737858
methyl 4-[(E)-3-[5-(dimethylsulfamoyl)-2-methoxyanilino]-3-oxoprop-1-enyl]benzoate
CID 8838661
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide
CID 33426890
[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 16541292
(E)-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 19185169

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide?
The IUPAC name of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide (CID 43000050) is (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide is CCCCn1nc(C)c(/C=C/C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2OC)c1Cl.
What is the InChIKey of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide?
The InChIKey is RGRXQIOBHNTOCD-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H27ClN4O4S/c1-6-7-12-25-20(21)16(14(2)23-25)9-11-19(26)22-17-13-15(8-10-18(17)29-5)30(27,28)24(3)4/h8-11,13H,6-7,12H2,1-5H3,(H,22,26)/b11-9+.
What are the key properties of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide?
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide has a molecular weight of 454.98 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 43000050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).