2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide

C29H23Br2Cl2N3O5S — CID 3344590

IUPAC2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide
SMILESCOc1cc(C=NNC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H23Br2Cl2N3O5S/c1-40-27-15-20(13-24(31)29(27)41-18-19-7-12-25(32)26(33)14-19)16-34-35-28(37)17-36(22-10-8-21(30)9-11-22)42(38,39)23-5-3-2-4-6-23/h2-16H,17-18H2,1H3,(H,35,37)
InChIKeyKBVKZZVPTOEDLZ-UHFFFAOYSA-N
MW756.30 g/mol
LogP7.45
Rot. Bonds11

About 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide

2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide (PubChem CID 3344590) has the molecular formula C29H23Br2Cl2N3O5S and a molecular weight of 756.30 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide
PubChem CID3344590
Molecular FormulaC29H23Br2Cl2N3O5S
Molecular Weight756.30 g/mol
Exact Mass752.91
IUPAC Name2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide
SMILESCOc1cc(C=NNC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H23Br2Cl2N3O5S/c1-40-27-15-20(13-24(31)29(27)41-18-19-7-12-25(32)26(33)14-19)16-34-35-28(37)17-36(22-10-8-21(30)9-11-22)42(38,39)23-5-3-2-4-6-23/h2-16H,17-18H2,1H3,(H,35,37)
InChIKeyKBVKZZVPTOEDLZ-UHFFFAOYSA-N
XLogP7.45
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.30
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126192171
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 4280994
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126148520
2-[benzenesulfonyl(pyridin-3-yl)amino]-N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]acetamide
CID 126189469
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide
CID 5116504
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 137062341
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 137162383
N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 126190485
N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 124596870
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 92847980
(2S)-2-benzylsulfanyl-N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]propanamide
CID 124535373
N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(2-fluoro-N-methylsulfonylanilino)acetamide
CID 126192035

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide (CID 3344590) is 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide is COc1cc(C=NNC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide?
The InChIKey is KBVKZZVPTOEDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Br2Cl2N3O5S/c1-40-27-15-20(13-24(31)29(27)41-18-19-7-12-25(32)26(33)14-19)16-34-35-28(37)17-36(22-10-8-21(30)9-11-22)42(38,39)23-5-3-2-4-6-23/h2-16H,17-18H2,1H3,(H,35,37).
What are the key properties of 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide has a molecular weight of 756.30 g/mol, XLogP of 7.45, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide is sourced from PubChem (CID 3344590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).