(Z)-3-[3-[[5-chloro-2-(dimethylcarbamoyl)phenyl]sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid

C19H19ClN2O6S — CID 97455092

IUPAC(Z)-3-[3-[[5-chloro-2-(dimethylcarbamoyl)phenyl]sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(/C=C\C(=O)O)cc1S(=O)(=O)Nc1cc(Cl)ccc1C(=O)N(C)C
InChIInChI=1S/C19H19ClN2O6S/c1-22(2)19(25)14-7-6-13(20)11-15(14)21-29(26,27)17-10-12(5-9-18(23)24)4-8-16(17)28-3/h4-11,21H,1-3H3,(H,23,24)/b9-5-
InChIKeyMQMVWFIHWAYCRZ-UITAMQMPSA-N
MW438.89 g/mol
LogP2.95
Rot. Bonds7

About (Z)-3-[3-[[5-chloro-2-(dimethylcarbamoyl)phenyl]sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid

(Z)-3-[3-[[5-chloro-2-(dimethylcarbamoyl)phenyl]sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid (PubChem CID 97455092) has the molecular formula C19H19ClN2O6S and a molecular weight of 438.89 g/mol. Its IUPAC name is (Z)-3-[3-[[5-chloro-2-(dimethylcarbamoyl)phenyl]sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[3-[[5-chloro-2-(dimethylcarbamoyl)phenyl]sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid
PubChem CID97455092
Molecular FormulaC19H19ClN2O6S
Molecular Weight438.89 g/mol
Exact Mass438.07
IUPAC Name(Z)-3-[3-[[5-chloro-2-(dimethylcarbamoyl)phenyl]sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(/C=C\C(=O)O)cc1S(=O)(=O)Nc1cc(Cl)ccc1C(=O)N(C)C
InChIInChI=1S/C19H19ClN2O6S/c1-22(2)19(25)14-7-6-13(20)11-15(14)21-29(26,27)17-10-12(5-9-18(23)24)4-8-16(17)28-3/h4-11,21H,1-3H3,(H,23,24)/b9-5-
InChIKeyMQMVWFIHWAYCRZ-UITAMQMPSA-N
XLogP2.95
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.89
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[(2,5-dichlorophenyl)sulfonylamino]-N,N-dimethylbenzamide
CID 39000948
(Z)-3-[3-(tert-butylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid
CID 2493130
4-chloro-2-[(4-chloro-2-fluorophenyl)sulfonylamino]-N,N-dimethylbenzamide
CID 39000902
4-[[5-[(E)-2-carboxyethenyl]-2-methoxyphenyl]sulfonylamino]benzoic acid
CID 1118035
4-chloro-2-[(3,4-dimethylphenyl)sulfonylamino]-N,N-dimethylbenzamide
CID 39000922
5-chloro-N-(5-chloro-2-methoxyphenyl)-2-methoxybenzenesulfonamide
CID 1326389
4-chloro-2-[(2,4-difluorophenyl)sulfonylamino]-N,N-dimethylbenzamide
CID 39000972
N-[3-[(5-chloro-2-methoxyphenyl)sulfamoyl]-4-methoxyphenyl]acetamide
CID 26952518
(E)-3-[3-[[(2R)-butan-2-yl]sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid
CID 9160552
2-[(2-bromo-4-methylphenyl)sulfonylamino]-4-chloro-N,N-dimethylbenzamide
CID 39833794
2-[[5-chloro-2-(dimethylcarbamoyl)phenyl]sulfamoyl]acetic acid
CID 43697977
4-[[5-(2-carboxyethenyl)-2-methoxyphenyl]sulfonylamino]butanoic acid
CID 2769939

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-[[5-chloro-2-(dimethylcarbamoyl)phenyl]sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of (Z)-3-[3-[[5-chloro-2-(dimethylcarbamoyl)phenyl]sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid (CID 97455092) is (Z)-3-[3-[[5-chloro-2-(dimethylcarbamoyl)phenyl]sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[3-[[5-chloro-2-(dimethylcarbamoyl)phenyl]sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[3-[[5-chloro-2-(dimethylcarbamoyl)phenyl]sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid is COc1ccc(/C=C\C(=O)O)cc1S(=O)(=O)Nc1cc(Cl)ccc1C(=O)N(C)C.
What is the InChIKey of (Z)-3-[3-[[5-chloro-2-(dimethylcarbamoyl)phenyl]sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid?
The InChIKey is MQMVWFIHWAYCRZ-UITAMQMPSA-N. The full InChI is InChI=1S/C19H19ClN2O6S/c1-22(2)19(25)14-7-6-13(20)11-15(14)21-29(26,27)17-10-12(5-9-18(23)24)4-8-16(17)28-3/h4-11,21H,1-3H3,(H,23,24)/b9-5-.
What are the key properties of (Z)-3-[3-[[5-chloro-2-(dimethylcarbamoyl)phenyl]sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid?
(Z)-3-[3-[[5-chloro-2-(dimethylcarbamoyl)phenyl]sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid has a molecular weight of 438.89 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-[[5-chloro-2-(dimethylcarbamoyl)phenyl]sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 97455092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).