2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide

C27H24BrN3O4S — CID 43879200

IUPAC2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2cccc3ccccc23)c2ccc(C)cc2)cc1Br
InChIInChI=1S/C27H24BrN3O4S/c1-19-10-12-22(13-11-19)31(36(33,34)23-14-15-26(35-2)25(28)16-23)18-27(32)30-29-17-21-8-5-7-20-6-3-4-9-24(20)21/h3-17H,18H2,1-2H3,(H,30,32)/b29-17+
InChIKeyMOKTYJWBZPURMP-STBIYBPSSA-N
MW566.48 g/mol
LogP5.26
Rot. Bonds8

About 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide

2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide (PubChem CID 43879200) has the molecular formula C27H24BrN3O4S and a molecular weight of 566.48 g/mol. Its IUPAC name is 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide.

Molecular Properties

Compound Name2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide
PubChem CID43879200
Molecular FormulaC27H24BrN3O4S
Molecular Weight566.48 g/mol
Exact Mass565.07
IUPAC Name2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2cccc3ccccc23)c2ccc(C)cc2)cc1Br
InChIInChI=1S/C27H24BrN3O4S/c1-19-10-12-22(13-11-19)31(36(33,34)23-14-15-26(35-2)25(28)16-23)18-27(32)30-29-17-21-8-5-7-20-6-3-4-9-24(20)21/h3-17H,18H2,1-2H3,(H,30,32)/b29-17+
InChIKeyMOKTYJWBZPURMP-STBIYBPSSA-N
XLogP5.26
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.48
LogP ≤ 55.26
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-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide
CID 43879179
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 98090353
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 137107675
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-(2-methyl-3-naphthalen-1-ylpropyl)acetamide
CID 43896945
N-(anthracen-9-ylmethylideneamino)-2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 3610498
N-[(E)-(2-chlorophenyl)methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)acetamide
CID 6871646
N-[(Z)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 28589417
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 137162629
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 126119445
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 53279100
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide
CID 126146123
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 137077902

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide?
The IUPAC name of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide (CID 43879200) is 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide.
What is the SMILES notation for 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide?
The canonical SMILES for 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2cccc3ccccc23)c2ccc(C)cc2)cc1Br.
What is the InChIKey of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide?
The InChIKey is MOKTYJWBZPURMP-STBIYBPSSA-N. The full InChI is InChI=1S/C27H24BrN3O4S/c1-19-10-12-22(13-11-19)31(36(33,34)23-14-15-26(35-2)25(28)16-23)18-27(32)30-29-17-21-8-5-7-20-6-3-4-9-24(20)21/h3-17H,18H2,1-2H3,(H,30,32)/b29-17+.
What are the key properties of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide?
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide has a molecular weight of 566.48 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide is sourced from PubChem (CID 43879200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).