N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]pyridine-4-carboxamide

C23H22ClN3O5S — CID 18740344

IUPACN-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]pyridine-4-carboxamide
SMILESCCC(C(=O)Nc1cc(O)c(NC(=O)c2ccncc2)cc1Cl)S(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C23H22ClN3O5S/c1-3-21(33(31,32)16-6-4-5-14(2)11-16)23(30)26-18-13-20(28)19(12-17(18)24)27-22(29)15-7-9-25-10-8-15/h4-13,21,28H,3H2,1-2H3,(H,26,30)(H,27,29)
InChIKeyCXRNQKQXDXZPBM-UHFFFAOYSA-N
MW487.97 g/mol
LogP4.19
Rot. Bonds7

About N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]pyridine-4-carboxamide

N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]pyridine-4-carboxamide (PubChem CID 18740344) has the molecular formula C23H22ClN3O5S and a molecular weight of 487.97 g/mol. Its IUPAC name is N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]pyridine-4-carboxamide
PubChem CID18740344
Molecular FormulaC23H22ClN3O5S
Molecular Weight487.97 g/mol
Exact Mass487.10
IUPAC NameN-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]pyridine-4-carboxamide
SMILESCCC(C(=O)Nc1cc(O)c(NC(=O)c2ccncc2)cc1Cl)S(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C23H22ClN3O5S/c1-3-21(33(31,32)16-6-4-5-14(2)11-16)23(30)26-18-13-20(28)19(12-17(18)24)27-22(29)15-7-9-25-10-8-15/h4-13,21,28H,3H2,1-2H3,(H,26,30)(H,27,29)
InChIKeyCXRNQKQXDXZPBM-UHFFFAOYSA-N
XLogP4.19
TPSA125.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.97
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]pyridine-4-carboxamide?
The IUPAC name of N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]pyridine-4-carboxamide (CID 18740344) is N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]pyridine-4-carboxamide?
The canonical SMILES for N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]pyridine-4-carboxamide is CCC(C(=O)Nc1cc(O)c(NC(=O)c2ccncc2)cc1Cl)S(=O)(=O)c1cccc(C)c1.
What is the InChIKey of N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]pyridine-4-carboxamide?
The InChIKey is CXRNQKQXDXZPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O5S/c1-3-21(33(31,32)16-6-4-5-14(2)11-16)23(30)26-18-13-20(28)19(12-17(18)24)27-22(29)15-7-9-25-10-8-15/h4-13,21,28H,3H2,1-2H3,(H,26,30)(H,27,29).
What are the key properties of N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]pyridine-4-carboxamide?
N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]pyridine-4-carboxamide has a molecular weight of 487.97 g/mol, XLogP of 4.19, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 18740344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).