4-(3-methoxyanilino)-8-methyl-6-[3-(piperazine-1-carbonyl)phenyl]sulfonylquinoline-3-carboxamide

C29H29N5O5S — CID 66988311

IUPAC4-(3-methoxyanilino)-8-methyl-6-[3-(piperazine-1-carbonyl)phenyl]sulfonylquinoline-3-carboxamide
SMILESCOc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)N5CCNCC5)c4)cc23)c1
InChIInChI=1S/C29H29N5O5S/c1-18-13-23(40(37,38)22-8-3-5-19(14-22)29(36)34-11-9-31-10-12-34)16-24-26(18)32-17-25(28(30)35)27(24)33-20-6-4-7-21(15-20)39-2/h3-8,13-17,31H,9-12H2,1-2H3,(H2,30,35)(H,32,33)
InChIKeyMUYXUNSBUFJXKR-UHFFFAOYSA-N
MW559.65 g/mol
LogP3.27
Rot. Bonds7

About 4-(3-methoxyanilino)-8-methyl-6-[3-(piperazine-1-carbonyl)phenyl]sulfonylquinoline-3-carboxamide

4-(3-methoxyanilino)-8-methyl-6-[3-(piperazine-1-carbonyl)phenyl]sulfonylquinoline-3-carboxamide (PubChem CID 66988311) has the molecular formula C29H29N5O5S and a molecular weight of 559.65 g/mol. Its IUPAC name is 4-(3-methoxyanilino)-8-methyl-6-[3-(piperazine-1-carbonyl)phenyl]sulfonylquinoline-3-carboxamide.

Molecular Properties

Compound Name4-(3-methoxyanilino)-8-methyl-6-[3-(piperazine-1-carbonyl)phenyl]sulfonylquinoline-3-carboxamide
PubChem CID66988311
Molecular FormulaC29H29N5O5S
Molecular Weight559.65 g/mol
Exact Mass559.19
IUPAC Name4-(3-methoxyanilino)-8-methyl-6-[3-(piperazine-1-carbonyl)phenyl]sulfonylquinoline-3-carboxamide
SMILESCOc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)N5CCNCC5)c4)cc23)c1
InChIInChI=1S/C29H29N5O5S/c1-18-13-23(40(37,38)22-8-3-5-19(14-22)29(36)34-11-9-31-10-12-34)16-24-26(18)32-17-25(28(30)35)27(24)33-20-6-4-7-21(15-20)39-2/h3-8,13-17,31H,9-12H2,1-2H3,(H2,30,35)(H,32,33)
InChIKeyMUYXUNSBUFJXKR-UHFFFAOYSA-N
XLogP3.27
TPSA143.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.65
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-(3-methoxyanilino)-8-methyl-6-[3-[4-(6-oxohexyl)piperazine-1-carbonyl]phenyl]sulfonylquinoline-3-carboxamide
CID 86659096
4-(3-methoxyanilino)-8-methyl-6-[3-(methylcarbamoyl)phenyl]sulfonylquinoline-3-carboxamide
CID 91970465
6-[3-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]piperazine-1-carbonyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 66988288
6-[3-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexoxy]piperidine-1-carbonyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 66988582
4-(3-methoxyanilino)-6-(4-methoxyphenyl)sulfonyl-8-methylquinoline-3-carboxamide
CID 11225327
6-[3-(dimethylcarbamoyl)phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
CID 71576691
6-[3-[[3-(3-hydroxypropyl)phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 70668221
2-[4-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfonylbenzoyl]amino]phenyl]ethylcarbamic acid
CID 66988320
4-(3-methoxyanilino)-8-methyl-6-piperidin-4-ylsulfonylquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
CID 162320050
4-(3-fluoroanilino)-6-(4-methoxyphenyl)sulfonyl-8-methylquinoline-3-carboxamide
CID 11271250
6-(2-acetamidoethylsulfonyl)-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 11363067
6-[3-[[4-[4-(6-bromohexoxy)butyl]phenyl]-methylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 66988130

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyanilino)-8-methyl-6-[3-(piperazine-1-carbonyl)phenyl]sulfonylquinoline-3-carboxamide?
The IUPAC name of 4-(3-methoxyanilino)-8-methyl-6-[3-(piperazine-1-carbonyl)phenyl]sulfonylquinoline-3-carboxamide (CID 66988311) is 4-(3-methoxyanilino)-8-methyl-6-[3-(piperazine-1-carbonyl)phenyl]sulfonylquinoline-3-carboxamide.
What is the SMILES notation for 4-(3-methoxyanilino)-8-methyl-6-[3-(piperazine-1-carbonyl)phenyl]sulfonylquinoline-3-carboxamide?
The canonical SMILES for 4-(3-methoxyanilino)-8-methyl-6-[3-(piperazine-1-carbonyl)phenyl]sulfonylquinoline-3-carboxamide is COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)N5CCNCC5)c4)cc23)c1.
What is the InChIKey of 4-(3-methoxyanilino)-8-methyl-6-[3-(piperazine-1-carbonyl)phenyl]sulfonylquinoline-3-carboxamide?
The InChIKey is MUYXUNSBUFJXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O5S/c1-18-13-23(40(37,38)22-8-3-5-19(14-22)29(36)34-11-9-31-10-12-34)16-24-26(18)32-17-25(28(30)35)27(24)33-20-6-4-7-21(15-20)39-2/h3-8,13-17,31H,9-12H2,1-2H3,(H2,30,35)(H,32,33).
What are the key properties of 4-(3-methoxyanilino)-8-methyl-6-[3-(piperazine-1-carbonyl)phenyl]sulfonylquinoline-3-carboxamide?
4-(3-methoxyanilino)-8-methyl-6-[3-(piperazine-1-carbonyl)phenyl]sulfonylquinoline-3-carboxamide has a molecular weight of 559.65 g/mol, XLogP of 3.27, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyanilino)-8-methyl-6-[3-(piperazine-1-carbonyl)phenyl]sulfonylquinoline-3-carboxamide is sourced from PubChem (CID 66988311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).