ethyl 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]acetate

C27H29ClN2O5S — CID 68547399

IUPACethyl 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1c(C)cc(-c2cccc(NS(=O)(=O)c3cc(C)c(Cl)cc3C)c2)cc1C
InChIInChI=1S/C27H29ClN2O5S/c1-6-35-25(31)15-29-27(32)26-18(4)10-21(11-19(26)5)20-8-7-9-22(14-20)30-36(33,34)24-13-16(2)23(28)12-17(24)3/h7-14,30H,6,15H2,1-5H3,(H,29,32)
InChIKeyHDFANRKYCRVNGB-UHFFFAOYSA-N
MW529.06 g/mol
LogP5.33
Rot. Bonds8

About ethyl 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]acetate

ethyl 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]acetate (PubChem CID 68547399) has the molecular formula C27H29ClN2O5S and a molecular weight of 529.06 g/mol. Its IUPAC name is ethyl 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]acetate
PubChem CID68547399
Molecular FormulaC27H29ClN2O5S
Molecular Weight529.06 g/mol
Exact Mass528.15
IUPAC Nameethyl 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1c(C)cc(-c2cccc(NS(=O)(=O)c3cc(C)c(Cl)cc3C)c2)cc1C
InChIInChI=1S/C27H29ClN2O5S/c1-6-35-25(31)15-29-27(32)26-18(4)10-21(11-19(26)5)20-8-7-9-22(14-20)30-36(33,34)24-13-16(2)23(28)12-17(24)3/h7-14,30H,6,15H2,1-5H3,(H,29,32)
InChIKeyHDFANRKYCRVNGB-UHFFFAOYSA-N
XLogP5.33
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.06
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]acetate with MolForge

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Related Compounds

ethyl 1-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]cyclopropane-1-carboxylate
CID 59174234
4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoic acid
CID 59174218
2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]butanoic acid
CID 68548316
ethyl 4-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]oxane-4-carboxylate
CID 59174244
methyl (2S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]-methylamino]-4-(dimethylamino)butanoate;hydrochloride
CID 71515109
4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-N-(2-methoxyethyl)benzamide
CID 59174190
4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-N-(cyanomethyl)-2-methylbenzamide
CID 59174237
2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 68545881
2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-ethylbenzoyl]amino]propanoic acid
CID 68549427
(2S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-methoxybenzoyl]amino]-3-hydroxypropanoic acid
CID 59174264
tert-butyl (2S)-2-[1-[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]phenyl]ethylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 59174212
2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]benzoyl]amino]-3-phenylpropanoic acid
CID 68546581

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]acetate?
The IUPAC name of ethyl 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]acetate (CID 68547399) is ethyl 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]acetate is CCOC(=O)CNC(=O)c1c(C)cc(-c2cccc(NS(=O)(=O)c3cc(C)c(Cl)cc3C)c2)cc1C.
What is the InChIKey of ethyl 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]acetate?
The InChIKey is HDFANRKYCRVNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O5S/c1-6-35-25(31)15-29-27(32)26-18(4)10-21(11-19(26)5)20-8-7-9-22(14-20)30-36(33,34)24-13-16(2)23(28)12-17(24)3/h7-14,30H,6,15H2,1-5H3,(H,29,32).
What are the key properties of ethyl 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]acetate?
ethyl 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]acetate has a molecular weight of 529.06 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]acetate is sourced from PubChem (CID 68547399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).