N-[4-(1-cyanocyclopropyl)phenyl]-2-(4-ethoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide

C28H29N3O5S — CID 100797207

IUPACN-[4-(1-cyanocyclopropyl)phenyl]-2-(4-ethoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide
SMILESCCOc1ccc(N(CC(=O)Nc2ccc(C3(C#N)CC3)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1
InChIInChI=1S/C28H29N3O5S/c1-4-36-24-12-10-23(11-13-24)31(37(33,34)26-17-20(2)5-14-25(26)35-3)18-27(32)30-22-8-6-21(7-9-22)28(19-29)15-16-28/h5-14,17H,4,15-16,18H2,1-3H3,(H,30,32)
InChIKeyDJEBCIZWNXJFLJ-UHFFFAOYSA-N
MW519.62 g/mol
LogP4.79
Rot. Bonds10

About N-[4-(1-cyanocyclopropyl)phenyl]-2-(4-ethoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide

N-[4-(1-cyanocyclopropyl)phenyl]-2-(4-ethoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide (PubChem CID 100797207) has the molecular formula C28H29N3O5S and a molecular weight of 519.62 g/mol. Its IUPAC name is N-[4-(1-cyanocyclopropyl)phenyl]-2-(4-ethoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[4-(1-cyanocyclopropyl)phenyl]-2-(4-ethoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide
PubChem CID100797207
Molecular FormulaC28H29N3O5S
Molecular Weight519.62 g/mol
Exact Mass519.18
IUPAC NameN-[4-(1-cyanocyclopropyl)phenyl]-2-(4-ethoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide
SMILESCCOc1ccc(N(CC(=O)Nc2ccc(C3(C#N)CC3)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1
InChIInChI=1S/C28H29N3O5S/c1-4-36-24-12-10-23(11-13-24)31(37(33,34)26-17-20(2)5-14-25(26)35-3)18-27(32)30-22-8-6-21(7-9-22)28(19-29)15-16-28/h5-14,17H,4,15-16,18H2,1-3H3,(H,30,32)
InChIKeyDJEBCIZWNXJFLJ-UHFFFAOYSA-N
XLogP4.79
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.62
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-ethoxyphenyl)-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide
CID 2989117
N-(4-acetamidophenyl)-2-(N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)acetamide
CID 126393004
2-(N-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dimethylanilino)-N-(4-methylphenyl)acetamide
CID 126391900
2-(N-(2-methoxy-5-methylphenyl)sulfonyl-3,5-dimethylanilino)-N-(4-methylphenyl)acetamide
CID 126393780
4-[[2-(N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)acetyl]amino]benzamide
CID 126394467
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-(4-ethoxyphenyl)acetamide
CID 53280603
N-(4-ethylphenyl)-2-(N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide
CID 126394532
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]acetamide
CID 43879851
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide
CID 43872582
N-(2-ethoxyphenyl)-2-(N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)acetamide
CID 126394171
N-[4-(cyanomethyl)phenyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide
CID 1278436
2-(4-ethoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide
CID 100797192

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-cyanocyclopropyl)phenyl]-2-(4-ethoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[4-(1-cyanocyclopropyl)phenyl]-2-(4-ethoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide (CID 100797207) is N-[4-(1-cyanocyclopropyl)phenyl]-2-(4-ethoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[4-(1-cyanocyclopropyl)phenyl]-2-(4-ethoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[4-(1-cyanocyclopropyl)phenyl]-2-(4-ethoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide is CCOc1ccc(N(CC(=O)Nc2ccc(C3(C#N)CC3)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1.
What is the InChIKey of N-[4-(1-cyanocyclopropyl)phenyl]-2-(4-ethoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide?
The InChIKey is DJEBCIZWNXJFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5S/c1-4-36-24-12-10-23(11-13-24)31(37(33,34)26-17-20(2)5-14-25(26)35-3)18-27(32)30-22-8-6-21(7-9-22)28(19-29)15-16-28/h5-14,17H,4,15-16,18H2,1-3H3,(H,30,32).
What are the key properties of N-[4-(1-cyanocyclopropyl)phenyl]-2-(4-ethoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide?
N-[4-(1-cyanocyclopropyl)phenyl]-2-(4-ethoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide has a molecular weight of 519.62 g/mol, XLogP of 4.79, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-cyanocyclopropyl)phenyl]-2-(4-ethoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 100797207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).