N-[(Z)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide

C29H27N3O4S — CID 28589417

IUPACN-[(Z)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2ccc3c4c(cccc24)CC3)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H27N3O4S/c1-20-6-12-24(13-7-20)32(37(34,35)26-16-14-25(36-2)15-17-26)19-28(33)31-30-18-23-11-10-22-9-8-21-4-3-5-27(23)29(21)22/h3-7,10-18H,8-9,19H2,1-2H3,(H,31,33)/b30-18-
InChIKeyGKBLSBVMQWDAMR-YKQZZPSBSA-N
MW513.62 g/mol
LogP4.60
Rot. Bonds8

About N-[(Z)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide

N-[(Z)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide (PubChem CID 28589417) has the molecular formula C29H27N3O4S and a molecular weight of 513.62 g/mol. Its IUPAC name is N-[(Z)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide.

Molecular Properties

Compound NameN-[(Z)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
PubChem CID28589417
Molecular FormulaC29H27N3O4S
Molecular Weight513.62 g/mol
Exact Mass513.17
IUPAC NameN-[(Z)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2ccc3c4c(cccc24)CC3)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H27N3O4S/c1-20-6-12-24(13-7-20)32(37(34,35)26-16-14-25(36-2)15-17-26)19-28(33)31-30-18-23-11-10-22-9-8-21-4-3-5-27(23)29(21)22/h3-7,10-18H,8-9,19H2,1-2H3,(H,31,33)/b30-18-
InChIKeyGKBLSBVMQWDAMR-YKQZZPSBSA-N
XLogP4.60
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 54.60
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-[(Z)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126190212
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[(Z)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]acetamide
CID 28577117
N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 28588719
2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]acetamide
CID 126034470
N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 124534853
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
CID 43879471
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide
CID 43879200
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide
CID 94838495
N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 27876509
2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(3-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 4619189
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135951666
2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-naphthalen-1-ylacetamide
CID 999545

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide?
The IUPAC name of N-[(Z)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide (CID 28589417) is N-[(Z)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide.
What is the SMILES notation for N-[(Z)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide?
The canonical SMILES for N-[(Z)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide is COc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2ccc3c4c(cccc24)CC3)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[(Z)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide?
The InChIKey is GKBLSBVMQWDAMR-YKQZZPSBSA-N. The full InChI is InChI=1S/C29H27N3O4S/c1-20-6-12-24(13-7-20)32(37(34,35)26-16-14-25(36-2)15-17-26)19-28(33)31-30-18-23-11-10-22-9-8-21-4-3-5-27(23)29(21)22/h3-7,10-18H,8-9,19H2,1-2H3,(H,31,33)/b30-18-.
What are the key properties of N-[(Z)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide?
N-[(Z)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide has a molecular weight of 513.62 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide is sourced from PubChem (CID 28589417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).