methyl 3-[4-[(4-chlorophenyl)-(6-methylpyridine-3-carbonyl)sulfamoyl]phenyl]propanoate

C23H21ClN2O5S — CID 66660728

IUPACmethyl 3-[4-[(4-chlorophenyl)-(6-methylpyridine-3-carbonyl)sulfamoyl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(S(=O)(=O)N(C(=O)c2ccc(C)nc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H21ClN2O5S/c1-16-3-7-18(15-25-16)23(28)26(20-10-8-19(24)9-11-20)32(29,30)21-12-4-17(5-13-21)6-14-22(27)31-2/h3-5,7-13,15H,6,14H2,1-2H3
InChIKeyPQOLDQLXDPNKGC-UHFFFAOYSA-N
MW472.95 g/mol
LogP4.18
Rot. Bonds7

About methyl 3-[4-[(4-chlorophenyl)-(6-methylpyridine-3-carbonyl)sulfamoyl]phenyl]propanoate

methyl 3-[4-[(4-chlorophenyl)-(6-methylpyridine-3-carbonyl)sulfamoyl]phenyl]propanoate (PubChem CID 66660728) has the molecular formula C23H21ClN2O5S and a molecular weight of 472.95 g/mol. Its IUPAC name is methyl 3-[4-[(4-chlorophenyl)-(6-methylpyridine-3-carbonyl)sulfamoyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(4-chlorophenyl)-(6-methylpyridine-3-carbonyl)sulfamoyl]phenyl]propanoate
PubChem CID66660728
Molecular FormulaC23H21ClN2O5S
Molecular Weight472.95 g/mol
Exact Mass472.09
IUPAC Namemethyl 3-[4-[(4-chlorophenyl)-(6-methylpyridine-3-carbonyl)sulfamoyl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(S(=O)(=O)N(C(=O)c2ccc(C)nc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H21ClN2O5S/c1-16-3-7-18(15-25-16)23(28)26(20-10-8-19(24)9-11-20)32(29,30)21-12-4-17(5-13-21)6-14-22(27)31-2/h3-5,7-13,15H,6,14H2,1-2H3
InChIKeyPQOLDQLXDPNKGC-UHFFFAOYSA-N
XLogP4.18
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.95
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(4-chlorophenyl)-(6-methylpyridine-3-carbonyl)sulfamoyl]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[(4-chlorophenyl)-(6-methylpyridine-3-carbonyl)sulfamoyl]phenyl]propanoate (CID 66660728) is methyl 3-[4-[(4-chlorophenyl)-(6-methylpyridine-3-carbonyl)sulfamoyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[(4-chlorophenyl)-(6-methylpyridine-3-carbonyl)sulfamoyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[(4-chlorophenyl)-(6-methylpyridine-3-carbonyl)sulfamoyl]phenyl]propanoate is COC(=O)CCc1ccc(S(=O)(=O)N(C(=O)c2ccc(C)nc2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 3-[4-[(4-chlorophenyl)-(6-methylpyridine-3-carbonyl)sulfamoyl]phenyl]propanoate?
The InChIKey is PQOLDQLXDPNKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O5S/c1-16-3-7-18(15-25-16)23(28)26(20-10-8-19(24)9-11-20)32(29,30)21-12-4-17(5-13-21)6-14-22(27)31-2/h3-5,7-13,15H,6,14H2,1-2H3.
What are the key properties of methyl 3-[4-[(4-chlorophenyl)-(6-methylpyridine-3-carbonyl)sulfamoyl]phenyl]propanoate?
methyl 3-[4-[(4-chlorophenyl)-(6-methylpyridine-3-carbonyl)sulfamoyl]phenyl]propanoate has a molecular weight of 472.95 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(4-chlorophenyl)-(6-methylpyridine-3-carbonyl)sulfamoyl]phenyl]propanoate is sourced from PubChem (CID 66660728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).