2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-(cyclododecylideneamino)acetamide

C28H39N3O4S — CID 4252454

IUPAC2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-(cyclododecylideneamino)acetamide
SMILESCCOc1ccccc1N(CC(=O)NN=C1CCCCCCCCCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H39N3O4S/c1-2-35-27-22-16-15-21-26(27)31(36(33,34)25-19-13-10-14-20-25)23-28(32)30-29-24-17-11-8-6-4-3-5-7-9-12-18-24/h10,13-16,19-22H,2-9,11-12,17-18,23H2,1H3,(H,30,32)
InChIKeyIAYLHIZBZPSMHE-UHFFFAOYSA-N
MW513.70 g/mol
LogP6.06
Rot. Bonds8

About 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-(cyclododecylideneamino)acetamide

2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-(cyclododecylideneamino)acetamide (PubChem CID 4252454) has the molecular formula C28H39N3O4S and a molecular weight of 513.70 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-(cyclododecylideneamino)acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-(cyclododecylideneamino)acetamide
PubChem CID4252454
Molecular FormulaC28H39N3O4S
Molecular Weight513.70 g/mol
Exact Mass513.27
IUPAC Name2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-(cyclododecylideneamino)acetamide
SMILESCCOc1ccccc1N(CC(=O)NN=C1CCCCCCCCCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H39N3O4S/c1-2-35-27-22-16-15-21-26(27)31(36(33,34)25-19-13-10-14-20-25)23-28(32)30-29-24-17-11-8-6-4-3-5-7-9-12-18-24/h10,13-16,19-22H,2-9,11-12,17-18,23H2,1H3,(H,30,32)
InChIKeyIAYLHIZBZPSMHE-UHFFFAOYSA-N
XLogP6.06
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.70
LogP ≤ 56.06
H-Bond Donors ≤ 51
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-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-(cyclooctylideneamino)acetamide
CID 126134968
2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-(cyclohexylideneamino)acetamide
CID 126122408
N-(cyclododecylideneamino)-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 28589335
N-(cyclododecylideneamino)-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 28588840
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-(cyclohexylideneamino)acetamide
CID 3838083
N-(2-ethoxyphenyl)-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 1120540
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-1-(4-methylphenyl)ethylideneamino]acetamide
CID 92684826
N-(cyclooctylideneamino)-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 1103816
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-(4-fluorophenyl)methylideneamino]acetamide
CID 92684823
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(cyclooctylideneamino)acetamide
CID 1041908
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-(cyclopentylideneamino)acetamide
CID 126139179
2-(N-(4-chlorophenyl)sulfonylanilino)-N-(cyclododecylideneamino)acetamide
CID 126034636

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-(cyclododecylideneamino)acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-(cyclododecylideneamino)acetamide (CID 4252454) is 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-(cyclododecylideneamino)acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-(cyclododecylideneamino)acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-(cyclododecylideneamino)acetamide is CCOc1ccccc1N(CC(=O)NN=C1CCCCCCCCCCC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-(cyclododecylideneamino)acetamide?
The InChIKey is IAYLHIZBZPSMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O4S/c1-2-35-27-22-16-15-21-26(27)31(36(33,34)25-19-13-10-14-20-25)23-28(32)30-29-24-17-11-8-6-4-3-5-7-9-12-18-24/h10,13-16,19-22H,2-9,11-12,17-18,23H2,1H3,(H,30,32).
What are the key properties of 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-(cyclododecylideneamino)acetamide?
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-(cyclododecylideneamino)acetamide has a molecular weight of 513.70 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-(cyclododecylideneamino)acetamide is sourced from PubChem (CID 4252454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).