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

C29H26N4O7S — CID 6065445

IUPAC2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESCOc1ccc(N(CC(=O)N/N=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C29H26N4O7S/c1-39-26-17-13-24(14-18-26)32(41(37,38)28-5-3-2-4-6-28)20-29(34)31-30-19-22-9-15-27(16-10-22)40-21-23-7-11-25(12-8-23)33(35)36/h2-19H,20-21H2,1H3,(H,31,34)/b30-19-
InChIKeyLMGMASIPFJUVCC-FSGOGVSDSA-N
MW574.62 g/mol
LogP4.53
Rot. Bonds12

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

2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide (PubChem CID 6065445) has the molecular formula C29H26N4O7S and a molecular weight of 574.62 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
PubChem CID6065445
Molecular FormulaC29H26N4O7S
Molecular Weight574.62 g/mol
Exact Mass574.15
IUPAC Name2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESCOc1ccc(N(CC(=O)N/N=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C29H26N4O7S/c1-39-26-17-13-24(14-18-26)32(41(37,38)28-5-3-2-4-6-28)20-29(34)31-30-19-22-9-15-27(16-10-22)40-21-23-7-11-25(12-8-23)33(35)36/h2-19H,20-21H2,1H3,(H,31,34)/b30-19-
InChIKeyLMGMASIPFJUVCC-FSGOGVSDSA-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)-4-methoxyanilino]-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126191333
2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 6251943
2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 5028505
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 4989233
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 43880719
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-(4-methoxyphenyl)methylideneamino]acetamide
CID 126032264
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(4-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 2248201
N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(N-(4-chlorophenyl)sulfonylanilino)acetamide
CID 126033864
2-(4-methoxy-N-methylsulfonylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 43879651
2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126034760
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(4-fluorophenyl)methylideneamino]acetamide
CID 2250014
2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 124544479

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide (CID 6065445) is 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide is COc1ccc(N(CC(=O)N/N=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?
The InChIKey is LMGMASIPFJUVCC-FSGOGVSDSA-N. The full InChI is InChI=1S/C29H26N4O7S/c1-39-26-17-13-24(14-18-26)32(41(37,38)28-5-3-2-4-6-28)20-29(34)31-30-19-22-9-15-27(16-10-22)40-21-23-7-11-25(12-8-23)33(35)36/h2-19H,20-21H2,1H3,(H,31,34)/b30-19-.
What are the key properties of 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(Z)-[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)-4-methoxyanilino]-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 6065445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).