2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide

C27H23ClN4O7S — CID 6876748

IUPAC2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
SMILESCOc1ccc(N(CC(=O)N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S(=O)(=O)c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C27H23ClN4O7S/c1-18-3-11-23(12-4-18)40(36,37)31(21-9-13-26(38-2)24(28)15-21)17-27(33)30-29-16-22-10-14-25(39-22)19-5-7-20(8-6-19)32(34)35/h3-16H,17H2,1-2H3,(H,30,33)/b29-16+
InChIKeyJPDMILCZHPOQOV-MUFRIFMGSA-N
MW583.02 g/mol
LogP5.17
Rot. Bonds10

About 2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide

2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide (PubChem CID 6876748) has the molecular formula C27H23ClN4O7S and a molecular weight of 583.02 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
PubChem CID6876748
Molecular FormulaC27H23ClN4O7S
Molecular Weight583.02 g/mol
Exact Mass582.10
IUPAC Name2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
SMILESCOc1ccc(N(CC(=O)N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S(=O)(=O)c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C27H23ClN4O7S/c1-18-3-11-23(12-4-18)40(36,37)31(21-9-13-26(38-2)24(28)15-21)17-27(33)30-29-16-22-10-14-25(39-22)19-5-7-20(8-6-19)32(34)35/h3-16H,17H2,1-2H3,(H,30,33)/b29-16+
InChIKeyJPDMILCZHPOQOV-MUFRIFMGSA-N
XLogP5.17
TPSA144.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.02
LogP ≤ 55.17
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

N-(anthracen-9-ylmethylideneamino)-2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 3610498
[4-[(Z)-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 126189834
2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 126031329
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(Z)-(2-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 6065263
N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-4-nitroaniline
CID 2837615
N-[[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 5020035
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 43880719
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 92847980
N-[(Z)-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-2-(2,4-dimethylphenoxy)acetamide
CID 50929945
2-(2,4-dimethylphenyl)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 92657666
2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(4-methoxyphenyl)acetamide
CID 3885413
ethyl 4-[5-[(Z)-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126035217

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide?
The IUPAC name of 2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide (CID 6876748) is 2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide?
The canonical SMILES for 2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide is COc1ccc(N(CC(=O)N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S(=O)(=O)c2ccc(C)cc2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide?
The InChIKey is JPDMILCZHPOQOV-MUFRIFMGSA-N. The full InChI is InChI=1S/C27H23ClN4O7S/c1-18-3-11-23(12-4-18)40(36,37)31(21-9-13-26(38-2)24(28)15-21)17-27(33)30-29-16-22-10-14-25(39-22)19-5-7-20(8-6-19)32(34)35/h3-16H,17H2,1-2H3,(H,30,33)/b29-16+.
What are the key properties of 2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide?
2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide has a molecular weight of 583.02 g/mol, XLogP of 5.17, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide is sourced from PubChem (CID 6876748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).