[5-(dimethylsulfamoyl)furan-2-yl]methyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate

C21H22ClN3O5S — CID 55730840

IUPAC[5-(dimethylsulfamoyl)furan-2-yl]methyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)OCc1ccc(S(=O)(=O)N(C)C)o1
InChIInChI=1S/C21H22ClN3O5S/c1-15-18(21(22)25(23-15)13-16-7-5-4-6-8-16)10-11-19(26)29-14-17-9-12-20(30-17)31(27,28)24(2)3/h4-12H,13-14H2,1-3H3/b11-10+
InChIKeyYDHIWXDHMQGBSW-ZHACJKMWSA-N
MW463.94 g/mol
LogP3.49
Rot. Bonds8

About [5-(dimethylsulfamoyl)furan-2-yl]methyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate

[5-(dimethylsulfamoyl)furan-2-yl]methyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate (PubChem CID 55730840) has the molecular formula C21H22ClN3O5S and a molecular weight of 463.94 g/mol. Its IUPAC name is [5-(dimethylsulfamoyl)furan-2-yl]methyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[5-(dimethylsulfamoyl)furan-2-yl]methyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
PubChem CID55730840
Molecular FormulaC21H22ClN3O5S
Molecular Weight463.94 g/mol
Exact Mass463.10
IUPAC Name[5-(dimethylsulfamoyl)furan-2-yl]methyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)OCc1ccc(S(=O)(=O)N(C)C)o1
InChIInChI=1S/C21H22ClN3O5S/c1-15-18(21(22)25(23-15)13-16-7-5-4-6-8-16)10-11-19(26)29-14-17-9-12-20(30-17)31(27,28)24(2)3/h4-12H,13-14H2,1-3H3/b11-10+
InChIKeyYDHIWXDHMQGBSW-ZHACJKMWSA-N
XLogP3.49
TPSA94.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.94
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 7913939
(5-methyl-1,2-oxazol-3-yl)methyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 7629091
(4-fluorophenyl)methyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 7913948
2-oxopropyl 3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 4665137
[3-(dimethylsulfamoyl)phenyl]methyl (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2518069
(2-nitrophenyl)methyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 8575638
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 8844799
[2-(benzylamino)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 2096033
[2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 29316410
(3-carbamoylphenyl)methyl (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 55634482
(2,6-dichlorophenyl)methyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 3922739
(4-carbamoylphenyl)methyl (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 26961318

Frequently Asked Questions

What is the IUPAC name of [5-(dimethylsulfamoyl)furan-2-yl]methyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [5-(dimethylsulfamoyl)furan-2-yl]methyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate (CID 55730840) is [5-(dimethylsulfamoyl)furan-2-yl]methyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [5-(dimethylsulfamoyl)furan-2-yl]methyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [5-(dimethylsulfamoyl)furan-2-yl]methyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate is Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)OCc1ccc(S(=O)(=O)N(C)C)o1.
What is the InChIKey of [5-(dimethylsulfamoyl)furan-2-yl]methyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate?
The InChIKey is YDHIWXDHMQGBSW-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H22ClN3O5S/c1-15-18(21(22)25(23-15)13-16-7-5-4-6-8-16)10-11-19(26)29-14-17-9-12-20(30-17)31(27,28)24(2)3/h4-12H,13-14H2,1-3H3/b11-10+.
What are the key properties of [5-(dimethylsulfamoyl)furan-2-yl]methyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate?
[5-(dimethylsulfamoyl)furan-2-yl]methyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate has a molecular weight of 463.94 g/mol, XLogP of 3.49, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(dimethylsulfamoyl)furan-2-yl]methyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 55730840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).