2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(cyclooctylideneamino)acetamide

C23H28ClN3O4S — CID 1041908

IUPAC2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(cyclooctylideneamino)acetamide
SMILESCOc1ccc(N(CC(=O)NN=C2CCCCCCC2)S(=O)(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C23H28ClN3O4S/c1-31-22-15-14-19(16-21(22)24)27(32(29,30)20-12-8-5-9-13-20)17-23(28)26-25-18-10-6-3-2-4-7-11-18/h5,8-9,12-16H,2-4,6-7,10-11,17H2,1H3,(H,26,28)
InChIKeyWZVOIQPLFCATMH-UHFFFAOYSA-N
MW478.01 g/mol
LogP4.76
Rot. Bonds7

About 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(cyclooctylideneamino)acetamide

2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(cyclooctylideneamino)acetamide (PubChem CID 1041908) has the molecular formula C23H28ClN3O4S and a molecular weight of 478.01 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(cyclooctylideneamino)acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(cyclooctylideneamino)acetamide
PubChem CID1041908
Molecular FormulaC23H28ClN3O4S
Molecular Weight478.01 g/mol
Exact Mass477.15
IUPAC Name2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(cyclooctylideneamino)acetamide
SMILESCOc1ccc(N(CC(=O)NN=C2CCCCCCC2)S(=O)(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C23H28ClN3O4S/c1-31-22-15-14-19(16-21(22)24)27(32(29,30)20-12-8-5-9-13-20)17-23(28)26-25-18-10-6-3-2-4-7-11-18/h5,8-9,12-16H,2-4,6-7,10-11,17H2,1H3,(H,26,28)
InChIKeyWZVOIQPLFCATMH-UHFFFAOYSA-N
XLogP4.76
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.01
LogP ≤ 54.76
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

N-(3-chloro-4-methoxyphenyl)-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 1108098
2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-(cyclooctylideneamino)acetamide
CID 126118023
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-tert-butylacetamide
CID 3111589
2-(N-(4-chlorophenyl)sulfonylanilino)-N-(cyclododecylideneamino)acetamide
CID 126034636
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 92847980
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(2-chlorophenyl)acetamide
CID 1076718
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-propylacetamide
CID 53279027
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(cyclododecylideneamino)acetamide
CID 124542684
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-(cyclopentylideneamino)acetamide
CID 126139179
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767534
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(2,4-dimethylpentan-3-yl)acetamide
CID 2284373
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetamide
CID 1372382

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(cyclooctylideneamino)acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(cyclooctylideneamino)acetamide (CID 1041908) is 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(cyclooctylideneamino)acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(cyclooctylideneamino)acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(cyclooctylideneamino)acetamide is COc1ccc(N(CC(=O)NN=C2CCCCCCC2)S(=O)(=O)c2ccccc2)cc1Cl.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(cyclooctylideneamino)acetamide?
The InChIKey is WZVOIQPLFCATMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O4S/c1-31-22-15-14-19(16-21(22)24)27(32(29,30)20-12-8-5-9-13-20)17-23(28)26-25-18-10-6-3-2-4-7-11-18/h5,8-9,12-16H,2-4,6-7,10-11,17H2,1H3,(H,26,28).
What are the key properties of 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(cyclooctylideneamino)acetamide?
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(cyclooctylideneamino)acetamide has a molecular weight of 478.01 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(cyclooctylideneamino)acetamide is sourced from PubChem (CID 1041908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).