2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[(3-phenoxyphenyl)methylideneamino]acetamide

C29H27N3O5S — CID 3108667

IUPAC2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[(3-phenoxyphenyl)methylideneamino]acetamide
SMILESCCOc1ccc(N(CC(=O)NN=Cc2cccc(Oc3ccccc3)c2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C29H27N3O5S/c1-2-36-25-18-16-24(17-19-25)32(38(34,35)28-14-7-4-8-15-28)22-29(33)31-30-21-23-10-9-13-27(20-23)37-26-11-5-3-6-12-26/h3-21H,2,22H2,1H3,(H,31,33)
InChIKeyBCGHVGLRCKRUER-UHFFFAOYSA-N
MW529.62 g/mol
LogP5.22
Rot. Bonds11

About 2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[(3-phenoxyphenyl)methylideneamino]acetamide

2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[(3-phenoxyphenyl)methylideneamino]acetamide (PubChem CID 3108667) has the molecular formula C29H27N3O5S and a molecular weight of 529.62 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[(3-phenoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[(3-phenoxyphenyl)methylideneamino]acetamide
PubChem CID3108667
Molecular FormulaC29H27N3O5S
Molecular Weight529.62 g/mol
Exact Mass529.17
IUPAC Name2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[(3-phenoxyphenyl)methylideneamino]acetamide
SMILESCCOc1ccc(N(CC(=O)NN=Cc2cccc(Oc3ccccc3)c2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C29H27N3O5S/c1-2-36-25-18-16-24(17-19-25)32(38(34,35)28-14-7-4-8-15-28)22-29(33)31-30-21-23-10-9-13-27(20-23)37-26-11-5-3-6-12-26/h3-21H,2,22H2,1H3,(H,31,33)
InChIKeyBCGHVGLRCKRUER-UHFFFAOYSA-N
XLogP5.22
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.62
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide
CID 92661778
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[[4-(diethylamino)phenyl]methylideneamino]acetamide
CID 171145774
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(4-phenoxyphenyl)methylideneamino]acetamide
CID 126130077
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-(4-phenoxyphenyl)acetamide
CID 30169662
4-[[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid
CID 3836684
2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(3-nitrophenyl)methylideneamino]acetamide
CID 2253877
N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
CID 28589719
2-(N-(4-ethoxyphenyl)sulfonylanilino)-N-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 43880953
2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 124544479
N-[(E)-anthracen-9-ylmethylideneamino]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
CID 43882345
[4-[(E)-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 43882059
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 6258993

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[(3-phenoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[(3-phenoxyphenyl)methylideneamino]acetamide (CID 3108667) is 2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[(3-phenoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[(3-phenoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[(3-phenoxyphenyl)methylideneamino]acetamide is CCOc1ccc(N(CC(=O)NN=Cc2cccc(Oc3ccccc3)c2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[(3-phenoxyphenyl)methylideneamino]acetamide?
The InChIKey is BCGHVGLRCKRUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O5S/c1-2-36-25-18-16-24(17-19-25)32(38(34,35)28-14-7-4-8-15-28)22-29(33)31-30-21-23-10-9-13-27(20-23)37-26-11-5-3-6-12-26/h3-21H,2,22H2,1H3,(H,31,33).
What are the key properties of 2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[(3-phenoxyphenyl)methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[(3-phenoxyphenyl)methylideneamino]acetamide has a molecular weight of 529.62 g/mol, XLogP of 5.22, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[(3-phenoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 3108667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).