2-[4-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfonylbenzoyl]amino]phenyl]ethylcarbamic acid

C34H31N5O7S — CID 66988320

IUPAC2-[4-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfonylbenzoyl]amino]phenyl]ethylcarbamic acid
SMILESCOc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)Nc5ccc(CCNC(=O)O)cc5)c4)cc23)c1
InChIInChI=1S/C34H31N5O7S/c1-20-15-27(18-28-30(20)37-19-29(32(35)40)31(28)38-24-6-4-7-25(17-24)46-2)47(44,45)26-8-3-5-22(16-26)33(41)39-23-11-9-21(10-12-23)13-14-36-34(42)43/h3-12,15-19,36H,13-14H2,1-2H3,(H2,35,40)(H,37,38)(H,39,41)(H,42,43)
InChIKeyZFSSXPSCKVAIQV-UHFFFAOYSA-N
MW653.72 g/mol
LogP5.29
Rot. Bonds11

About 2-[4-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfonylbenzoyl]amino]phenyl]ethylcarbamic acid

2-[4-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfonylbenzoyl]amino]phenyl]ethylcarbamic acid (PubChem CID 66988320) has the molecular formula C34H31N5O7S and a molecular weight of 653.72 g/mol. Its IUPAC name is 2-[4-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfonylbenzoyl]amino]phenyl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[4-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfonylbenzoyl]amino]phenyl]ethylcarbamic acid
PubChem CID66988320
Molecular FormulaC34H31N5O7S
Molecular Weight653.72 g/mol
Exact Mass653.19
IUPAC Name2-[4-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfonylbenzoyl]amino]phenyl]ethylcarbamic acid
SMILESCOc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)Nc5ccc(CCNC(=O)O)cc5)c4)cc23)c1
InChIInChI=1S/C34H31N5O7S/c1-20-15-27(18-28-30(20)37-19-29(32(35)40)31(28)38-24-6-4-7-25(17-24)46-2)47(44,45)26-8-3-5-22(16-26)33(41)39-23-11-9-21(10-12-23)13-14-36-34(42)43/h3-12,15-19,36H,13-14H2,1-2H3,(H2,35,40)(H,37,38)(H,39,41)(H,42,43)
InChIKeyZFSSXPSCKVAIQV-UHFFFAOYSA-N
XLogP5.29
TPSA189.81 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.72
LogP ≤ 55.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-[4-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfonylbenzoyl]amino]phenyl]ethylcarbamic acid with MolForge

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Related Compounds

6-[3-[[3-(3-hydroxypropyl)phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 70668221
4-(3-methoxyanilino)-8-methyl-6-[3-(methylcarbamoyl)phenyl]sulfonylquinoline-3-carboxamide
CID 91970465
6-[3-[[4-[2-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 87226361
6-[3-[[3-(5-hydroxypent-1-ynyl)phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 66988354
6-[3-(dimethylcarbamoyl)phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
CID 71576691
6-[3-[[4-[4-(6-bromohexoxy)butyl]phenyl]-methylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 66988130
4-(3-methoxyanilino)-6-(4-methoxyphenyl)sulfonyl-8-methylquinoline-3-carboxamide
CID 11225327
6-[3-[[4-[3-[[(2R)-2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]propyl]phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 70668227
6-[4-[4-(5-hydroxypentyl)phenyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 66988945
4-(3-methoxyanilino)-8-methyl-6-[3-(piperazine-1-carbonyl)phenyl]sulfonylquinoline-3-carboxamide
CID 66988311
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-[[4-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)pentyl]phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 58505127

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfonylbenzoyl]amino]phenyl]ethylcarbamic acid?
The IUPAC name of 2-[4-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfonylbenzoyl]amino]phenyl]ethylcarbamic acid (CID 66988320) is 2-[4-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfonylbenzoyl]amino]phenyl]ethylcarbamic acid.
What is the SMILES notation for 2-[4-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfonylbenzoyl]amino]phenyl]ethylcarbamic acid?
The canonical SMILES for 2-[4-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfonylbenzoyl]amino]phenyl]ethylcarbamic acid is COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)Nc5ccc(CCNC(=O)O)cc5)c4)cc23)c1.
What is the InChIKey of 2-[4-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfonylbenzoyl]amino]phenyl]ethylcarbamic acid?
The InChIKey is ZFSSXPSCKVAIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N5O7S/c1-20-15-27(18-28-30(20)37-19-29(32(35)40)31(28)38-24-6-4-7-25(17-24)46-2)47(44,45)26-8-3-5-22(16-26)33(41)39-23-11-9-21(10-12-23)13-14-36-34(42)43/h3-12,15-19,36H,13-14H2,1-2H3,(H2,35,40)(H,37,38)(H,39,41)(H,42,43).
What are the key properties of 2-[4-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfonylbenzoyl]amino]phenyl]ethylcarbamic acid?
2-[4-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfonylbenzoyl]amino]phenyl]ethylcarbamic acid has a molecular weight of 653.72 g/mol, XLogP of 5.29, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfonylbenzoyl]amino]phenyl]ethylcarbamic acid is sourced from PubChem (CID 66988320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).