4-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-8-(4-methoxyphenyl)sulfonyl-6-methylquinoline-3-carboxamide

C26H23N3O6S — CID 69251240

IUPAC4-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-8-(4-methoxyphenyl)sulfonyl-6-methylquinoline-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)c2cc(C)cc3c(Nc4cccc5c4OCCO5)c(C(N)=O)cnc23)cc1
InChIInChI=1S/C26H23N3O6S/c1-15-12-18-23(29-20-4-3-5-21-25(20)35-11-10-34-21)19(26(27)30)14-28-24(18)22(13-15)36(31,32)17-8-6-16(33-2)7-9-17/h3-9,12-14H,10-11H2,1-2H3,(H2,27,30)(H,28,29)
InChIKeyFHXQJUBVGMYUID-UHFFFAOYSA-N
MW505.55 g/mol
LogP4.00
Rot. Bonds6

About 4-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-8-(4-methoxyphenyl)sulfonyl-6-methylquinoline-3-carboxamide

4-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-8-(4-methoxyphenyl)sulfonyl-6-methylquinoline-3-carboxamide (PubChem CID 69251240) has the molecular formula C26H23N3O6S and a molecular weight of 505.55 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-8-(4-methoxyphenyl)sulfonyl-6-methylquinoline-3-carboxamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-8-(4-methoxyphenyl)sulfonyl-6-methylquinoline-3-carboxamide
PubChem CID69251240
Molecular FormulaC26H23N3O6S
Molecular Weight505.55 g/mol
Exact Mass505.13
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-8-(4-methoxyphenyl)sulfonyl-6-methylquinoline-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)c2cc(C)cc3c(Nc4cccc5c4OCCO5)c(C(N)=O)cnc23)cc1
InChIInChI=1S/C26H23N3O6S/c1-15-12-18-23(29-20-4-3-5-21-25(20)35-11-10-34-21)19(26(27)30)14-28-24(18)22(13-15)36(31,32)17-8-6-16(33-2)7-9-17/h3-9,12-14H,10-11H2,1-2H3,(H2,27,30)(H,28,29)
InChIKeyFHXQJUBVGMYUID-UHFFFAOYSA-N
XLogP4.00
TPSA129.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-8-(4-methoxyphenyl)sulfonyl-6-methylquinoline-3-carboxamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-8-(4-methoxyphenyl)sulfonyl-6-methylquinoline-3-carboxamide (CID 69251240) is 4-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-8-(4-methoxyphenyl)sulfonyl-6-methylquinoline-3-carboxamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-8-(4-methoxyphenyl)sulfonyl-6-methylquinoline-3-carboxamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-8-(4-methoxyphenyl)sulfonyl-6-methylquinoline-3-carboxamide is COc1ccc(S(=O)(=O)c2cc(C)cc3c(Nc4cccc5c4OCCO5)c(C(N)=O)cnc23)cc1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-8-(4-methoxyphenyl)sulfonyl-6-methylquinoline-3-carboxamide?
The InChIKey is FHXQJUBVGMYUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O6S/c1-15-12-18-23(29-20-4-3-5-21-25(20)35-11-10-34-21)19(26(27)30)14-28-24(18)22(13-15)36(31,32)17-8-6-16(33-2)7-9-17/h3-9,12-14H,10-11H2,1-2H3,(H2,27,30)(H,28,29).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-8-(4-methoxyphenyl)sulfonyl-6-methylquinoline-3-carboxamide?
4-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-8-(4-methoxyphenyl)sulfonyl-6-methylquinoline-3-carboxamide has a molecular weight of 505.55 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-8-(4-methoxyphenyl)sulfonyl-6-methylquinoline-3-carboxamide is sourced from PubChem (CID 69251240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).