methyl 5-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]-2-methylsulfonylpent-4-enoate

C27H26ClNO5S — CID 90729834

IUPACmethyl 5-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]-2-methylsulfonylpent-4-enoate
SMILESCOC(=O)C(CC=Cc1ccccc1Nc1ccc(C(=O)c2ccccc2C)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C27H26ClNO5S/c1-18-9-4-6-12-21(18)26(30)22-16-15-20(17-23(22)28)29-24-13-7-5-10-19(24)11-8-14-25(27(31)34-2)35(3,32)33/h4-13,15-17,25,29H,14H2,1-3H3
InChIKeyLGPXUNKFCUOJIW-UHFFFAOYSA-N
MW512.03 g/mol
LogP5.61
Rot. Bonds9

About methyl 5-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]-2-methylsulfonylpent-4-enoate

methyl 5-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]-2-methylsulfonylpent-4-enoate (PubChem CID 90729834) has the molecular formula C27H26ClNO5S and a molecular weight of 512.03 g/mol. Its IUPAC name is methyl 5-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]-2-methylsulfonylpent-4-enoate.

Molecular Properties

Compound Namemethyl 5-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]-2-methylsulfonylpent-4-enoate
PubChem CID90729834
Molecular FormulaC27H26ClNO5S
Molecular Weight512.03 g/mol
Exact Mass511.12
IUPAC Namemethyl 5-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]-2-methylsulfonylpent-4-enoate
SMILESCOC(=O)C(CC=Cc1ccccc1Nc1ccc(C(=O)c2ccccc2C)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C27H26ClNO5S/c1-18-9-4-6-12-21(18)26(30)22-16-15-20(17-23(22)28)29-24-13-7-5-10-19(24)11-8-14-25(27(31)34-2)35(3,32)33/h4-13,15-17,25,29H,14H2,1-3H3
InChIKeyLGPXUNKFCUOJIW-UHFFFAOYSA-N
XLogP5.61
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.03
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]-2-methylsulfonylpent-4-enoate with MolForge

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Related Compounds

2-[(E)-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]prop-2-enyl]propanedioic acid
CID 22174552
2-[2-acetyloxyethyl-[(E)-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]prop-2-enyl]amino]ethyl acetate
CID 10230936
ethyl 2-[3-chloro-4-(2-methylbenzoyl)anilino]benzoate
CID 10178711
[2-chloro-4-[2-(difluoromethyl)anilino]phenyl]-(2-methylphenyl)methanone
CID 22174560
[2-chloro-4-[2-(1-hydroxypropoxymethyl)anilino]phenyl]-(2-methylphenyl)methanone
CID 22174459
[4-(2-amino-5-bromoanilino)-2-chlorophenyl]-(2-methylphenyl)methanone
CID 22480519
[4-(4-bromoanilino)-2-chlorophenyl]-(2-methylphenyl)methanone
CID 10201018
[2-chloro-4-[2-(2-hydroxyethoxymethyl)anilino]phenyl]-(2-methylphenyl)methanone
CID 10294143
[2-chloro-4-[2-[2-(2-hydroxyethoxy)ethoxymethyl]anilino]phenyl]-(2-methylphenyl)methanone
CID 10203602
1-tert-butyl-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]urea
CID 12992830
[2-chloro-4-[2-methyl-4-(trifluoromethoxy)anilino]phenyl]-(2-methylphenyl)methanone
CID 11235486
[2-chloro-4-(3-phenylanilino)phenyl]-(2-methylphenyl)methanone
CID 10111445

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]-2-methylsulfonylpent-4-enoate?
The IUPAC name of methyl 5-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]-2-methylsulfonylpent-4-enoate (CID 90729834) is methyl 5-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]-2-methylsulfonylpent-4-enoate.
What is the SMILES notation for methyl 5-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]-2-methylsulfonylpent-4-enoate?
The canonical SMILES for methyl 5-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]-2-methylsulfonylpent-4-enoate is COC(=O)C(CC=Cc1ccccc1Nc1ccc(C(=O)c2ccccc2C)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of methyl 5-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]-2-methylsulfonylpent-4-enoate?
The InChIKey is LGPXUNKFCUOJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClNO5S/c1-18-9-4-6-12-21(18)26(30)22-16-15-20(17-23(22)28)29-24-13-7-5-10-19(24)11-8-14-25(27(31)34-2)35(3,32)33/h4-13,15-17,25,29H,14H2,1-3H3.
What are the key properties of methyl 5-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]-2-methylsulfonylpent-4-enoate?
methyl 5-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]-2-methylsulfonylpent-4-enoate has a molecular weight of 512.03 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]-2-methylsulfonylpent-4-enoate is sourced from PubChem (CID 90729834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).