6-(2-acetamidoethylsulfonyl)-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide

C22H24N4O5S — CID 11363067

IUPAC6-(2-acetamidoethylsulfonyl)-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
SMILESCOc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)CCNC(C)=O)cc23)c1
InChIInChI=1S/C22H24N4O5S/c1-13-9-17(32(29,30)8-7-24-14(2)27)11-18-20(13)25-12-19(22(23)28)21(18)26-15-5-4-6-16(10-15)31-3/h4-6,9-12H,7-8H2,1-3H3,(H2,23,28)(H,24,27)(H,25,26)
InChIKeyIGVMXZKZVBVKAH-UHFFFAOYSA-N
MW456.52 g/mol
LogP2.30
Rot. Bonds8

About 6-(2-acetamidoethylsulfonyl)-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide

6-(2-acetamidoethylsulfonyl)-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide (PubChem CID 11363067) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is 6-(2-acetamidoethylsulfonyl)-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide.

Molecular Properties

Compound Name6-(2-acetamidoethylsulfonyl)-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
PubChem CID11363067
Molecular FormulaC22H24N4O5S
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC Name6-(2-acetamidoethylsulfonyl)-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
SMILESCOc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)CCNC(C)=O)cc23)c1
InChIInChI=1S/C22H24N4O5S/c1-13-9-17(32(29,30)8-7-24-14(2)27)11-18-20(13)25-12-19(22(23)28)21(18)26-15-5-4-6-16(10-15)31-3/h4-6,9-12H,7-8H2,1-3H3,(H2,23,28)(H,24,27)(H,25,26)
InChIKeyIGVMXZKZVBVKAH-UHFFFAOYSA-N
XLogP2.30
TPSA140.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2-acetamidoethylsulfonyl)-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?
The IUPAC name of 6-(2-acetamidoethylsulfonyl)-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide (CID 11363067) is 6-(2-acetamidoethylsulfonyl)-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide.
What is the SMILES notation for 6-(2-acetamidoethylsulfonyl)-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?
The canonical SMILES for 6-(2-acetamidoethylsulfonyl)-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide is COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)CCNC(C)=O)cc23)c1.
What is the InChIKey of 6-(2-acetamidoethylsulfonyl)-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?
The InChIKey is IGVMXZKZVBVKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S/c1-13-9-17(32(29,30)8-7-24-14(2)27)11-18-20(13)25-12-19(22(23)28)21(18)26-15-5-4-6-16(10-15)31-3/h4-6,9-12H,7-8H2,1-3H3,(H2,23,28)(H,24,27)(H,25,26).
What are the key properties of 6-(2-acetamidoethylsulfonyl)-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?
6-(2-acetamidoethylsulfonyl)-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide has a molecular weight of 456.52 g/mol, XLogP of 2.30, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-acetamidoethylsulfonyl)-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide is sourced from PubChem (CID 11363067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).