2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide

C29H26N4O7S — CID 5028505

IUPAC2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESCOc1ccccc1N(CC(=O)NN=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H26N4O7S/c1-39-28-10-6-5-9-27(28)32(41(37,38)26-7-3-2-4-8-26)20-29(34)31-30-19-22-13-17-25(18-14-22)40-21-23-11-15-24(16-12-23)33(35)36/h2-19H,20-21H2,1H3,(H,31,34)
InChIKeyHWJHQUUNHWNWQR-UHFFFAOYSA-N
MW574.62 g/mol
LogP4.53
Rot. Bonds12

About 2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide

2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide (PubChem CID 5028505) has the molecular formula C29H26N4O7S and a molecular weight of 574.62 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
PubChem CID5028505
Molecular FormulaC29H26N4O7S
Molecular Weight574.62 g/mol
Exact Mass574.15
IUPAC Name2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESCOc1ccccc1N(CC(=O)NN=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H26N4O7S/c1-39-28-10-6-5-9-27(28)32(41(37,38)26-7-3-2-4-8-26)20-29(34)31-30-19-22-13-17-25(18-14-22)40-21-23-11-15-24(16-12-23)33(35)36/h2-19H,20-21H2,1H3,(H,31,34)
InChIKeyHWJHQUUNHWNWQR-UHFFFAOYSA-N
XLogP4.53
TPSA140.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.62
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 6251943
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 6065445
2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126034760
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 4989233
methyl 2-[4-[(E)-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 5334257
N-[(Z)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 126031332
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126191333
N-[(Z)-(4-fluorophenyl)methylideneamino]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 126033443
2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 43876806
2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126191405
N-[(Z)-(4-butoxyphenyl)methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 28589804
2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[[4-(N-methylanilino)phenyl]methylideneamino]acetamide
CID 4663625

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide (CID 5028505) is 2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide is COc1ccccc1N(CC(=O)NN=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?
The InChIKey is HWJHQUUNHWNWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O7S/c1-39-28-10-6-5-9-27(28)32(41(37,38)26-7-3-2-4-8-26)20-29(34)31-30-19-22-13-17-25(18-14-22)40-21-23-11-15-24(16-12-23)33(35)36/h2-19H,20-21H2,1H3,(H,31,34).
What are the key properties of 2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide has a molecular weight of 574.62 g/mol, XLogP of 4.53, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 5028505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).