N-[5-chloro-2-hydroxy-4-[2-(4-methoxyphenyl)sulfonylpropanoylamino]phenyl]-1-methylindazole-6-carboxamide

C25H23ClN4O6S — CID 59940402

IUPACN-[5-chloro-2-hydroxy-4-[2-(4-methoxyphenyl)sulfonylpropanoylamino]phenyl]-1-methylindazole-6-carboxamide
SMILESCOc1ccc(S(=O)(=O)C(C)C(=O)Nc2cc(O)c(NC(=O)c3ccc4cnn(C)c4c3)cc2Cl)cc1
InChIInChI=1S/C25H23ClN4O6S/c1-14(37(34,35)18-8-6-17(36-3)7-9-18)24(32)28-20-12-23(31)21(11-19(20)26)29-25(33)15-4-5-16-13-27-30(2)22(16)10-15/h4-14,31H,1-3H3,(H,28,32)(H,29,33)
InChIKeyKFLLTDQYKKUEIG-UHFFFAOYSA-N
MW543.00 g/mol
LogP3.99
Rot. Bonds7

About N-[5-chloro-2-hydroxy-4-[2-(4-methoxyphenyl)sulfonylpropanoylamino]phenyl]-1-methylindazole-6-carboxamide

N-[5-chloro-2-hydroxy-4-[2-(4-methoxyphenyl)sulfonylpropanoylamino]phenyl]-1-methylindazole-6-carboxamide (PubChem CID 59940402) has the molecular formula C25H23ClN4O6S and a molecular weight of 543.00 g/mol. Its IUPAC name is N-[5-chloro-2-hydroxy-4-[2-(4-methoxyphenyl)sulfonylpropanoylamino]phenyl]-1-methylindazole-6-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-2-hydroxy-4-[2-(4-methoxyphenyl)sulfonylpropanoylamino]phenyl]-1-methylindazole-6-carboxamide
PubChem CID59940402
Molecular FormulaC25H23ClN4O6S
Molecular Weight543.00 g/mol
Exact Mass542.10
IUPAC NameN-[5-chloro-2-hydroxy-4-[2-(4-methoxyphenyl)sulfonylpropanoylamino]phenyl]-1-methylindazole-6-carboxamide
SMILESCOc1ccc(S(=O)(=O)C(C)C(=O)Nc2cc(O)c(NC(=O)c3ccc4cnn(C)c4c3)cc2Cl)cc1
InChIInChI=1S/C25H23ClN4O6S/c1-14(37(34,35)18-8-6-17(36-3)7-9-18)24(32)28-20-12-23(31)21(11-19(20)26)29-25(33)15-4-5-16-13-27-30(2)22(16)10-15/h4-14,31H,1-3H3,(H,28,32)(H,29,33)
InChIKeyKFLLTDQYKKUEIG-UHFFFAOYSA-N
XLogP3.99
TPSA139.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.00
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(4-methoxyphenyl)sulfonylpropanoylamino]phenyl]-1-methylindazole-6-carboxamide?
The IUPAC name of N-[5-chloro-2-hydroxy-4-[2-(4-methoxyphenyl)sulfonylpropanoylamino]phenyl]-1-methylindazole-6-carboxamide (CID 59940402) is N-[5-chloro-2-hydroxy-4-[2-(4-methoxyphenyl)sulfonylpropanoylamino]phenyl]-1-methylindazole-6-carboxamide.
What is the SMILES notation for N-[5-chloro-2-hydroxy-4-[2-(4-methoxyphenyl)sulfonylpropanoylamino]phenyl]-1-methylindazole-6-carboxamide?
The canonical SMILES for N-[5-chloro-2-hydroxy-4-[2-(4-methoxyphenyl)sulfonylpropanoylamino]phenyl]-1-methylindazole-6-carboxamide is COc1ccc(S(=O)(=O)C(C)C(=O)Nc2cc(O)c(NC(=O)c3ccc4cnn(C)c4c3)cc2Cl)cc1.
What is the InChIKey of N-[5-chloro-2-hydroxy-4-[2-(4-methoxyphenyl)sulfonylpropanoylamino]phenyl]-1-methylindazole-6-carboxamide?
The InChIKey is KFLLTDQYKKUEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O6S/c1-14(37(34,35)18-8-6-17(36-3)7-9-18)24(32)28-20-12-23(31)21(11-19(20)26)29-25(33)15-4-5-16-13-27-30(2)22(16)10-15/h4-14,31H,1-3H3,(H,28,32)(H,29,33).
What are the key properties of N-[5-chloro-2-hydroxy-4-[2-(4-methoxyphenyl)sulfonylpropanoylamino]phenyl]-1-methylindazole-6-carboxamide?
N-[5-chloro-2-hydroxy-4-[2-(4-methoxyphenyl)sulfonylpropanoylamino]phenyl]-1-methylindazole-6-carboxamide has a molecular weight of 543.00 g/mol, XLogP of 3.99, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-hydroxy-4-[2-(4-methoxyphenyl)sulfonylpropanoylamino]phenyl]-1-methylindazole-6-carboxamide is sourced from PubChem (CID 59940402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).