6-[4-[4-(5-hydroxypentyl)phenyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide

C35H35N3O5S — CID 66988945

IUPAC6-[4-[4-(5-hydroxypentyl)phenyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
SMILESCOc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4ccc(-c5ccc(CCCCCO)cc5)cc4)cc23)c1
InChIInChI=1S/C35H35N3O5S/c1-23-19-30(21-31-33(23)37-22-32(35(36)40)34(31)38-27-8-6-9-28(20-27)43-2)44(41,42)29-16-14-26(15-17-29)25-12-10-24(11-13-25)7-4-3-5-18-39/h6,8-17,19-22,39H,3-5,7,18H2,1-2H3,(H2,36,40)(H,37,38)
InChIKeyAODKPPOFJNJHST-UHFFFAOYSA-N
MW609.75 g/mol
LogP6.60
Rot. Bonds12

About 6-[4-[4-(5-hydroxypentyl)phenyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide

6-[4-[4-(5-hydroxypentyl)phenyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide (PubChem CID 66988945) has the molecular formula C35H35N3O5S and a molecular weight of 609.75 g/mol. Its IUPAC name is 6-[4-[4-(5-hydroxypentyl)phenyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide.

Molecular Properties

Compound Name6-[4-[4-(5-hydroxypentyl)phenyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
PubChem CID66988945
Molecular FormulaC35H35N3O5S
Molecular Weight609.75 g/mol
Exact Mass609.23
IUPAC Name6-[4-[4-(5-hydroxypentyl)phenyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
SMILESCOc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4ccc(-c5ccc(CCCCCO)cc5)cc4)cc23)c1
InChIInChI=1S/C35H35N3O5S/c1-23-19-30(21-31-33(23)37-22-32(35(36)40)34(31)38-27-8-6-9-28(20-27)43-2)44(41,42)29-16-14-26(15-17-29)25-12-10-24(11-13-25)7-4-3-5-18-39/h6,8-17,19-22,39H,3-5,7,18H2,1-2H3,(H2,36,40)(H,37,38)
InChIKeyAODKPPOFJNJHST-UHFFFAOYSA-N
XLogP6.60
TPSA131.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.75
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methoxyanilino)-6-(4-methoxyphenyl)sulfonyl-8-methylquinoline-3-carboxamide
CID 11225327
6-[3-[[3-(3-hydroxypropyl)phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 70668221
6-[4-[4-[5-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]pentyl]phenyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 54588142
4-(3-methoxyanilino)-8-methyl-6-[[4-[4-(5-oxopentyl)phenyl]phenyl]methyl]quinoline-3-carboxamide
CID 58505080
6-[3-[[4-[4-(6-bromohexoxy)butyl]phenyl]-methylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 66988130
4-(3-fluoroanilino)-6-(4-methoxyphenyl)sulfonyl-8-methylquinoline-3-carboxamide
CID 11271250
4-(3-methoxyanilino)-8-methyl-6-[3-(methylcarbamoyl)phenyl]sulfonylquinoline-3-carboxamide
CID 91970465
2-[4-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfonylbenzoyl]amino]phenyl]ethylcarbamic acid
CID 66988320
6-(2-acetamidoethylsulfonyl)-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 11363067
4-(3-methoxyanilino)-8-methyl-6-[[3-[4-(5-oxopentyl)phenyl]phenyl]methyl]quinoline-3-carboxamide
CID 58505213
6-[3-[[4-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexoxy]butyl]phenyl]-methylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 71290282
6-[3-[[3-(5-hydroxypent-1-ynyl)phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 66988354

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(5-hydroxypentyl)phenyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?
The IUPAC name of 6-[4-[4-(5-hydroxypentyl)phenyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide (CID 66988945) is 6-[4-[4-(5-hydroxypentyl)phenyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide.
What is the SMILES notation for 6-[4-[4-(5-hydroxypentyl)phenyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?
The canonical SMILES for 6-[4-[4-(5-hydroxypentyl)phenyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide is COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4ccc(-c5ccc(CCCCCO)cc5)cc4)cc23)c1.
What is the InChIKey of 6-[4-[4-(5-hydroxypentyl)phenyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?
The InChIKey is AODKPPOFJNJHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N3O5S/c1-23-19-30(21-31-33(23)37-22-32(35(36)40)34(31)38-27-8-6-9-28(20-27)43-2)44(41,42)29-16-14-26(15-17-29)25-12-10-24(11-13-25)7-4-3-5-18-39/h6,8-17,19-22,39H,3-5,7,18H2,1-2H3,(H2,36,40)(H,37,38).
What are the key properties of 6-[4-[4-(5-hydroxypentyl)phenyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?
6-[4-[4-(5-hydroxypentyl)phenyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide has a molecular weight of 609.75 g/mol, XLogP of 6.60, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(5-hydroxypentyl)phenyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide is sourced from PubChem (CID 66988945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).