2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-[(E)-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]acetamide

C27H29N3O4S — CID 43879781

IUPAC2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-[(E)-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]acetamide
SMILESCOc1ccc2c(c1)CCC/C2=N\NC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H29N3O4S/c1-19-12-13-20(2)26(16-19)30(35(32,33)23-9-5-4-6-10-23)18-27(31)29-28-25-11-7-8-21-17-22(34-3)14-15-24(21)25/h4-6,9-10,12-17H,7-8,11,18H2,1-3H3,(H,29,31)/b28-25+
InChIKeyZNMBBVLQPWHTEN-AZPGRJICSA-N
MW491.61 g/mol
LogP4.36
Rot. Bonds7

About 2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-[(E)-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]acetamide

2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-[(E)-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]acetamide (PubChem CID 43879781) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-[(E)-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-[(E)-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]acetamide
PubChem CID43879781
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC Name2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-[(E)-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]acetamide
SMILESCOc1ccc2c(c1)CCC/C2=N\NC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H29N3O4S/c1-19-12-13-20(2)26(16-19)30(35(32,33)23-9-5-4-6-10-23)18-27(31)29-28-25-11-7-8-21-17-22(34-3)14-15-24(21)25/h4-6,9-10,12-17H,7-8,11,18H2,1-3H3,(H,29,31)/b28-25+
InChIKeyZNMBBVLQPWHTEN-AZPGRJICSA-N
XLogP4.36
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 54.36
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-(benzenesulfonyl)-2-methylanilino]-N-[(E)-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]acetamide
CID 43879777
2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 30303724
2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 2278987
N-[[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetamide
CID 3577865
2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 28631472
2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-(4-phenylmethoxyphenyl)acetamide
CID 51343230
N-(cyclododecylideneamino)-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 28588840
2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-(2,4-dimethylpentan-3-yl)acetamide
CID 2283139
2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-(3-methylphenyl)acetamide
CID 1372321
2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl chloride
CID 50891647
2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-(2-phenylphenyl)acetamide
CID 126130122
N-(cyclododecylideneamino)-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 28589335

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-[(E)-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-[(E)-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]acetamide (CID 43879781) is 2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-[(E)-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-[(E)-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-[(E)-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]acetamide is COc1ccc2c(c1)CCC/C2=N\NC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-[(E)-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]acetamide?
The InChIKey is ZNMBBVLQPWHTEN-AZPGRJICSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-19-12-13-20(2)26(16-19)30(35(32,33)23-9-5-4-6-10-23)18-27(31)29-28-25-11-7-8-21-17-22(34-3)14-15-24(21)25/h4-6,9-10,12-17H,7-8,11,18H2,1-3H3,(H,29,31)/b28-25+.
What are the key properties of 2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-[(E)-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]acetamide?
2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-[(E)-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]acetamide has a molecular weight of 491.61 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-[(E)-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]acetamide is sourced from PubChem (CID 43879781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).