N-[4-[[2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-2-methylpropanamide

C27H23Cl2N3O6S — CID 10303876

IUPACN-[4-[[2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-2-methylpropanamide
SMILESCc1cc(S(=O)(=O)NC(=O)C(C)C)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(Cl)cc(C#N)c1
InChIInChI=1S/C27H23Cl2N3O6S/c1-15(2)27(35)32-39(36,37)21-5-6-23(16(3)8-21)31-25(33)14-38-24-7-4-19(28)12-22(24)26(34)18-9-17(13-30)10-20(29)11-18/h4-12,15H,14H2,1-3H3,(H,31,33)(H,32,35)
InChIKeySHMYVZPPPAFGGO-UHFFFAOYSA-N
MW588.47 g/mol
LogP4.88
Rot. Bonds9

About N-[4-[[2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-2-methylpropanamide

N-[4-[[2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-2-methylpropanamide (PubChem CID 10303876) has the molecular formula C27H23Cl2N3O6S and a molecular weight of 588.47 g/mol. Its IUPAC name is N-[4-[[2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[[2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-2-methylpropanamide
PubChem CID10303876
Molecular FormulaC27H23Cl2N3O6S
Molecular Weight588.47 g/mol
Exact Mass587.07
IUPAC NameN-[4-[[2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-2-methylpropanamide
SMILESCc1cc(S(=O)(=O)NC(=O)C(C)C)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(Cl)cc(C#N)c1
InChIInChI=1S/C27H23Cl2N3O6S/c1-15(2)27(35)32-39(36,37)21-5-6-23(16(3)8-21)31-25(33)14-38-24-7-4-19(28)12-22(24)26(34)18-9-17(13-30)10-20(29)11-18/h4-12,15H,14H2,1-3H3,(H,31,33)(H,32,35)
InChIKeySHMYVZPPPAFGGO-UHFFFAOYSA-N
XLogP4.88
TPSA142.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.47
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[1-[[4-[[2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonylamino]-1-oxopropan-2-yl]carbamate
CID 23596871
(1E)-N-[4-[[2-[4-chloro-2-[3-cyano-5-(trifluoromethyl)benzoyl]phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-2-methylpropanimidate
CID 23596848
N-[4-[[2-[4-chloro-2-(3-cyano-5-methylbenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-3-piperidin-1-ylpropanamide
CID 142167331
N-[4-(acetylsulfamoyl)-2-methylphenyl]-2-[4-chloro-2-(3-chloro-2-cyanobenzoyl)phenoxy]acetamide
CID 91405841
2-[4-chloro-2-(3-chloro-5-isocyanobenzoyl)phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide
CID 23596816
2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[4-(cyclopropylsulfamoyl)-2-methylphenyl]acetamide
CID 58962489
2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]-N-[2-methyl-4-[3-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]propoxy]phenyl]acetamide
CID 44529474
2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[2-methyl-4-(pyridin-4-ylmethylsulfamoyl)phenyl]acetamide
CID 58962429
2-[4-chloro-2-(1,3-thiazole-2-carbonyl)phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide
CID 23149112
2-[4-chloro-2-(4-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide
CID 11656563
2-(2-benzoyl-4-chlorophenoxy)-N-(2-methylphenyl)acetamide;ethane
CID 142824393
2-[4-chloro-2-[3-methyl-5-(trifluoromethyl)benzoyl]phenoxy]-N-[2-methyl-4-(3-sulfamoylpropoxy)phenyl]acetamide
CID 162577845

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-2-methylpropanamide?
The IUPAC name of N-[4-[[2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-2-methylpropanamide (CID 10303876) is N-[4-[[2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-2-methylpropanamide.
What is the SMILES notation for N-[4-[[2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-2-methylpropanamide?
The canonical SMILES for N-[4-[[2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-2-methylpropanamide is Cc1cc(S(=O)(=O)NC(=O)C(C)C)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(Cl)cc(C#N)c1.
What is the InChIKey of N-[4-[[2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-2-methylpropanamide?
The InChIKey is SHMYVZPPPAFGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2N3O6S/c1-15(2)27(35)32-39(36,37)21-5-6-23(16(3)8-21)31-25(33)14-38-24-7-4-19(28)12-22(24)26(34)18-9-17(13-30)10-20(29)11-18/h4-12,15H,14H2,1-3H3,(H,31,33)(H,32,35).
What are the key properties of N-[4-[[2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-2-methylpropanamide?
N-[4-[[2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-2-methylpropanamide has a molecular weight of 588.47 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-2-methylpropanamide is sourced from PubChem (CID 10303876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).