2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]acetamide

C27H21Cl2N3O3S — CID 126034470

IUPAC2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]acetamide
SMILESO=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)N/N=C\c1ccc2c3c(cccc13)CC2
InChIInChI=1S/C27H21Cl2N3O3S/c28-21-11-13-24(14-12-21)36(34,35)32(23-5-2-4-22(29)15-23)17-26(33)31-30-16-20-10-9-19-8-7-18-3-1-6-25(20)27(18)19/h1-6,9-16H,7-8,17H2,(H,31,33)/b30-16-
InChIKeyISTFVMZRJFIMFS-UHBFCERESA-N
MW538.46 g/mol
LogP5.59
Rot. Bonds7

About 2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]acetamide

2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]acetamide (PubChem CID 126034470) has the molecular formula C27H21Cl2N3O3S and a molecular weight of 538.46 g/mol. Its IUPAC name is 2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]acetamide.

Molecular Properties

Compound Name2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]acetamide
PubChem CID126034470
Molecular FormulaC27H21Cl2N3O3S
Molecular Weight538.46 g/mol
Exact Mass537.07
IUPAC Name2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]acetamide
SMILESO=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)N/N=C\c1ccc2c3c(cccc13)CC2
InChIInChI=1S/C27H21Cl2N3O3S/c28-21-11-13-24(14-12-21)36(34,35)32(23-5-2-4-22(29)15-23)17-26(33)31-30-16-20-10-9-19-8-7-18-3-1-6-25(20)27(18)19/h1-6,9-16H,7-8,17H2,(H,31,33)/b30-16-
InChIKeyISTFVMZRJFIMFS-UHBFCERESA-N
XLogP5.59
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.46
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-4-fluoroanilino]-N-[(Z)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]acetamide
CID 28577117
N-[(Z)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 28589417
N-[(Z)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126190212
2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-(propan-2-ylideneamino)acetamide
CID 126034155
2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[(Z)-(2,3,4-trimethylphenyl)methylideneamino]acetamide
CID 126124802
2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-(4-propoxyphenyl)methylideneamino]acetamide
CID 126031965
2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide
CID 126136011
2-[(4-chlorophenyl)methylsulfanyl]-N-[(E)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]acetamide
CID 6871697
N-benzyl-2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetamide
CID 126035646
N-[(Z)-(2-chlorophenyl)methylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetamide
CID 92644228
2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide
CID 126131461
2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[(Z)-(2-methoxyphenyl)methylideneamino]acetamide
CID 126141325

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]acetamide?
The IUPAC name of 2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]acetamide (CID 126034470) is 2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]acetamide.
What is the SMILES notation for 2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]acetamide?
The canonical SMILES for 2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]acetamide is O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)N/N=C\c1ccc2c3c(cccc13)CC2.
What is the InChIKey of 2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]acetamide?
The InChIKey is ISTFVMZRJFIMFS-UHBFCERESA-N. The full InChI is InChI=1S/C27H21Cl2N3O3S/c28-21-11-13-24(14-12-21)36(34,35)32(23-5-2-4-22(29)15-23)17-26(33)31-30-16-20-10-9-19-8-7-18-3-1-6-25(20)27(18)19/h1-6,9-16H,7-8,17H2,(H,31,33)/b30-16-.
What are the key properties of 2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]acetamide?
2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]acetamide has a molecular weight of 538.46 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]acetamide is sourced from PubChem (CID 126034470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).