methyl 3-[4-[[4-chloro-2-(2-methylpyridine-3-carbonyl)phenyl]sulfamoyl]phenyl]propanoate

C23H21ClN2O5S — CID 10027807

IUPACmethyl 3-[4-[[4-chloro-2-(2-methylpyridine-3-carbonyl)phenyl]sulfamoyl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cccnc2C)cc1
InChIInChI=1S/C23H21ClN2O5S/c1-15-19(4-3-13-25-15)23(28)20-14-17(24)8-11-21(20)26-32(29,30)18-9-5-16(6-10-18)7-12-22(27)31-2/h3-6,8-11,13-14,26H,7,12H2,1-2H3
InChIKeyFYWBSYBXZYTZBM-UHFFFAOYSA-N
MW472.95 g/mol
LogP4.18
Rot. Bonds8

About methyl 3-[4-[[4-chloro-2-(2-methylpyridine-3-carbonyl)phenyl]sulfamoyl]phenyl]propanoate

methyl 3-[4-[[4-chloro-2-(2-methylpyridine-3-carbonyl)phenyl]sulfamoyl]phenyl]propanoate (PubChem CID 10027807) has the molecular formula C23H21ClN2O5S and a molecular weight of 472.95 g/mol. Its IUPAC name is methyl 3-[4-[[4-chloro-2-(2-methylpyridine-3-carbonyl)phenyl]sulfamoyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[[4-chloro-2-(2-methylpyridine-3-carbonyl)phenyl]sulfamoyl]phenyl]propanoate
PubChem CID10027807
Molecular FormulaC23H21ClN2O5S
Molecular Weight472.95 g/mol
Exact Mass472.09
IUPAC Namemethyl 3-[4-[[4-chloro-2-(2-methylpyridine-3-carbonyl)phenyl]sulfamoyl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cccnc2C)cc1
InChIInChI=1S/C23H21ClN2O5S/c1-15-19(4-3-13-25-15)23(28)20-14-17(24)8-11-21(20)26-32(29,30)18-9-5-16(6-10-18)7-12-22(27)31-2/h3-6,8-11,13-14,26H,7,12H2,1-2H3
InChIKeyFYWBSYBXZYTZBM-UHFFFAOYSA-N
XLogP4.18
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.95
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Related Compounds

Vercirnon
CID 10343454
Methyl 2-(6-chloropyridine-3-sulfonamido)benzoate
CID 2520612
4-tert-butyl-N-(4-chloro-2-isonicotinoylphenyl)benzenesulfonamide
CID 9823937
4-tert-Butyl-N-[4-chloro-2-(2-methyl-pyridine-4-carbonyl)-phenyl]benzenesulfonamide
CID 9980828
N-[4-chloro-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylsulfonylbenzenesulfonamide
CID 9982643
4-acetyl-N-[4-chloro-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide
CID 10003615
4-tert-butyl-N-[4-chloro-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide
CID 10004354
N-[4-Chloro-2-(pyridine-4-carbonyl)-phenyl]-4-(1,1-dimethyl-propyl)-benzenesulfonamide
CID 10026396
Biphenyl4-sulfonic acid [4-chloro-2-(pyridine-4-carbonyl)-phenyl]-amide
CID 10049353
Methyl 3-[4-[[4-chloro-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]sulfamoyl]phenyl]propanoate
CID 10074256
4-tert-butyl-N-[4-chloro-2-(6-methylsulfonylpyridine-3-carbonyl)phenyl]benzenesulfonamide
CID 10074941
4-tert-Butyl-N-[4-chloro-2-(pyridine-2-carbonyl)-phenyl]-benzenesulfonamide
CID 10094123

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[4-chloro-2-(2-methylpyridine-3-carbonyl)phenyl]sulfamoyl]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[[4-chloro-2-(2-methylpyridine-3-carbonyl)phenyl]sulfamoyl]phenyl]propanoate (CID 10027807) is methyl 3-[4-[[4-chloro-2-(2-methylpyridine-3-carbonyl)phenyl]sulfamoyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[[4-chloro-2-(2-methylpyridine-3-carbonyl)phenyl]sulfamoyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[[4-chloro-2-(2-methylpyridine-3-carbonyl)phenyl]sulfamoyl]phenyl]propanoate is COC(=O)CCc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cccnc2C)cc1.
What is the InChIKey of methyl 3-[4-[[4-chloro-2-(2-methylpyridine-3-carbonyl)phenyl]sulfamoyl]phenyl]propanoate?
The InChIKey is FYWBSYBXZYTZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O5S/c1-15-19(4-3-13-25-15)23(28)20-14-17(24)8-11-21(20)26-32(29,30)18-9-5-16(6-10-18)7-12-22(27)31-2/h3-6,8-11,13-14,26H,7,12H2,1-2H3.
What are the key properties of methyl 3-[4-[[4-chloro-2-(2-methylpyridine-3-carbonyl)phenyl]sulfamoyl]phenyl]propanoate?
methyl 3-[4-[[4-chloro-2-(2-methylpyridine-3-carbonyl)phenyl]sulfamoyl]phenyl]propanoate has a molecular weight of 472.95 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[4-chloro-2-(2-methylpyridine-3-carbonyl)phenyl]sulfamoyl]phenyl]propanoate is sourced from PubChem (CID 10027807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).