2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide

C22H19ClN4O6S — CID 43880719

IUPAC2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H19ClN4O6S/c1-33-20-10-12-21(13-11-20)34(31,32)26(18-8-4-17(23)5-9-18)15-22(28)25-24-14-16-2-6-19(7-3-16)27(29)30/h2-14H,15H2,1H3,(H,25,28)/b24-14+
InChIKeyUXPRHHYMLQFLQT-ZVHZXABRSA-N
MW502.94 g/mol
LogP3.60
Rot. Bonds9

About 2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide

2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide (PubChem CID 43880719) has the molecular formula C22H19ClN4O6S and a molecular weight of 502.94 g/mol. Its IUPAC name is 2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
PubChem CID43880719
Molecular FormulaC22H19ClN4O6S
Molecular Weight502.94 g/mol
Exact Mass502.07
IUPAC Name2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H19ClN4O6S/c1-33-20-10-12-21(13-11-20)34(31,32)26(18-8-4-17(23)5-9-18)15-22(28)25-24-14-16-2-6-19(7-3-16)27(29)30/h2-14H,15H2,1H3,(H,25,28)/b24-14+
InChIKeyUXPRHHYMLQFLQT-ZVHZXABRSA-N
XLogP3.60
TPSA131.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.94
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-methoxy-N-methylsulfonylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 43879651
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 6065445
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 124631557
[4-[[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 4233544
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 135951708
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
CID 43879471
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(4-fluorophenyl)methylideneamino]acetamide
CID 2250014
2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide
CID 92661778
N-[(Z)-(4-bromophenyl)methylideneamino]-2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 126125629
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-(4-methoxyphenyl)methylideneamino]acetamide
CID 126032264
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(Z)-(4-fluorophenyl)methylideneamino]acetamide
CID 92644226
2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
CID 94847348

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide (CID 43880719) is 2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide?
The InChIKey is UXPRHHYMLQFLQT-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H19ClN4O6S/c1-33-20-10-12-21(13-11-20)34(31,32)26(18-8-4-17(23)5-9-18)15-22(28)25-24-14-16-2-6-19(7-3-16)27(29)30/h2-14H,15H2,1H3,(H,25,28)/b24-14+.
What are the key properties of 2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide?
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide has a molecular weight of 502.94 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 43880719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).