2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(2-methyl-1H-indol-3-yl)methylideneamino]acetamide

C27H28N4O4S — CID 136624437

IUPAC2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(2-methyl-1H-indol-3-yl)methylideneamino]acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2c(C)[nH]c3ccccc23)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H28N4O4S/c1-4-35-22-13-15-23(16-14-22)36(33,34)31(21-11-9-19(2)10-12-21)18-27(32)30-28-17-25-20(3)29-26-8-6-5-7-24(25)26/h5-17,29H,4,18H2,1-3H3,(H,30,32)
InChIKeyXKXOGTZJEHCMNC-UHFFFAOYSA-N
MW504.61 g/mol
LogP4.53
Rot. Bonds9

About 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(2-methyl-1H-indol-3-yl)methylideneamino]acetamide

2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(2-methyl-1H-indol-3-yl)methylideneamino]acetamide (PubChem CID 136624437) has the molecular formula C27H28N4O4S and a molecular weight of 504.61 g/mol. Its IUPAC name is 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(2-methyl-1H-indol-3-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(2-methyl-1H-indol-3-yl)methylideneamino]acetamide
PubChem CID136624437
Molecular FormulaC27H28N4O4S
Molecular Weight504.61 g/mol
Exact Mass504.18
IUPAC Name2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(2-methyl-1H-indol-3-yl)methylideneamino]acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2c(C)[nH]c3ccccc23)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H28N4O4S/c1-4-35-22-13-15-23(16-14-22)36(33,34)31(21-11-9-19(2)10-12-21)18-27(32)30-28-17-25-20(3)29-26-8-6-5-7-24(25)26/h5-17,29H,4,18H2,1-3H3,(H,30,32)
InChIKeyXKXOGTZJEHCMNC-UHFFFAOYSA-N
XLogP4.53
TPSA103.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide
CID 28588927
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
CID 43879471
N-[(E)-anthracen-9-ylmethylideneamino]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
CID 43882345
2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 124544479
N-[(E)-(4-bromophenyl)methylideneamino]-2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43879484
2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-(2,3,4-trimethylphenyl)methylideneamino]acetamide
CID 6871705
N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
CID 28589719
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135951666
N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 98083305
N-benzyl-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 2958511
2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(3-nitrophenyl)methylideneamino]acetamide
CID 2253877
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 137044655

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(2-methyl-1H-indol-3-yl)methylideneamino]acetamide?
The IUPAC name of 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(2-methyl-1H-indol-3-yl)methylideneamino]acetamide (CID 136624437) is 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(2-methyl-1H-indol-3-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(2-methyl-1H-indol-3-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(2-methyl-1H-indol-3-yl)methylideneamino]acetamide is CCOc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2c(C)[nH]c3ccccc23)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(2-methyl-1H-indol-3-yl)methylideneamino]acetamide?
The InChIKey is XKXOGTZJEHCMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4S/c1-4-35-22-13-15-23(16-14-22)36(33,34)31(21-11-9-19(2)10-12-21)18-27(32)30-28-17-25-20(3)29-26-8-6-5-7-24(25)26/h5-17,29H,4,18H2,1-3H3,(H,30,32).
What are the key properties of 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(2-methyl-1H-indol-3-yl)methylideneamino]acetamide?
2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(2-methyl-1H-indol-3-yl)methylideneamino]acetamide has a molecular weight of 504.61 g/mol, XLogP of 4.53, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(2-methyl-1H-indol-3-yl)methylideneamino]acetamide is sourced from PubChem (CID 136624437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).