(E)-3-[3,4-dimethoxy-5-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid

C22H21N3O6S — CID 39000645

IUPAC(E)-3-[3,4-dimethoxy-5-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2cccc(-c3ccnc(C)n3)c2)c1OC
InChIInChI=1S/C22H21N3O6S/c1-14-23-10-9-18(24-14)16-5-4-6-17(13-16)25-32(28,29)20-12-15(7-8-21(26)27)11-19(30-2)22(20)31-3/h4-13,25H,1-3H3,(H,26,27)/b8-7+
InChIKeyMYRDMTPCZUUTBQ-BQYQJAHWSA-N
MW455.49 g/mol
LogP3.37
Rot. Bonds8

About (E)-3-[3,4-dimethoxy-5-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid

(E)-3-[3,4-dimethoxy-5-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid (PubChem CID 39000645) has the molecular formula C22H21N3O6S and a molecular weight of 455.49 g/mol. Its IUPAC name is (E)-3-[3,4-dimethoxy-5-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3,4-dimethoxy-5-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid
PubChem CID39000645
Molecular FormulaC22H21N3O6S
Molecular Weight455.49 g/mol
Exact Mass455.12
IUPAC Name(E)-3-[3,4-dimethoxy-5-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2cccc(-c3ccnc(C)n3)c2)c1OC
InChIInChI=1S/C22H21N3O6S/c1-14-23-10-9-18(24-14)16-5-4-6-17(13-16)25-32(28,29)20-12-15(7-8-21(26)27)11-19(30-2)22(20)31-3/h4-13,25H,1-3H3,(H,26,27)/b8-7+
InChIKeyMYRDMTPCZUUTBQ-BQYQJAHWSA-N
XLogP3.37
TPSA127.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-[(3-ethynylphenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
CID 30284590
3-[3,4-dimethoxy-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfamoyl]phenyl]prop-2-enoic acid
CID 4830724
2-hydroxy-5-methyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzenesulfonamide
CID 71886439
4-tert-butyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzenesulfonamide
CID 3856814
(Z)-3-[3,4-dimethoxy-5-(2-pyridin-2-ylethylsulfamoyl)phenyl]prop-2-enoic acid
CID 2089032
(E)-3-[3,4-dimethoxy-5-[(2-phenylsulfanylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 2086855
tert-butyl N-[3-(2-methylpyrimidin-4-yl)phenyl]carbamate
CID 101394554
methyl (E)-3-[3-[(6-chloro-3-pyridinyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoate
CID 56532190
(E)-3-[3-[[5-(diethylsulfamoyl)-2-methylphenyl]sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
CID 6216488
4-[[5-(2-carboxylatoethenyl)-2,3-dimethoxyphenyl]sulfonylamino]benzoate
CID 4750831
N-[3-(2-methylpyrimidin-4-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 2819593
4-[[5-[(E)-2-carboxylatoethenyl]-2,3-dimethoxyphenyl]sulfonylamino]benzoate
CID 6200513

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,4-dimethoxy-5-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3,4-dimethoxy-5-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid (CID 39000645) is (E)-3-[3,4-dimethoxy-5-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3,4-dimethoxy-5-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3,4-dimethoxy-5-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid is COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2cccc(-c3ccnc(C)n3)c2)c1OC.
What is the InChIKey of (E)-3-[3,4-dimethoxy-5-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid?
The InChIKey is MYRDMTPCZUUTBQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H21N3O6S/c1-14-23-10-9-18(24-14)16-5-4-6-17(13-16)25-32(28,29)20-12-15(7-8-21(26)27)11-19(30-2)22(20)31-3/h4-13,25H,1-3H3,(H,26,27)/b8-7+.
What are the key properties of (E)-3-[3,4-dimethoxy-5-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid?
(E)-3-[3,4-dimethoxy-5-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid has a molecular weight of 455.49 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,4-dimethoxy-5-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 39000645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).