2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(E)-(4-octoxyphenyl)methylideneamino]acetamide

C29H33Cl2N3O4S — CID 21212109

IUPAC2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(E)-(4-octoxyphenyl)methylideneamino]acetamide
SMILESCCCCCCCCOc1ccc(/C=N/NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C29H33Cl2N3O4S/c1-2-3-4-5-6-10-19-38-25-16-13-23(14-17-25)21-32-33-29(35)22-34(24-15-18-27(30)28(31)20-24)39(36,37)26-11-8-7-9-12-26/h7-9,11-18,20-21H,2-6,10,19,22H2,1H3,(H,33,35)/b32-21+
InChIKeySCGDHLYIWOVJKL-RUMWWMSVSA-N
MW590.57 g/mol
LogP7.08
Rot. Bonds15

About 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(E)-(4-octoxyphenyl)methylideneamino]acetamide

2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(E)-(4-octoxyphenyl)methylideneamino]acetamide (PubChem CID 21212109) has the molecular formula C29H33Cl2N3O4S and a molecular weight of 590.57 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(E)-(4-octoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(E)-(4-octoxyphenyl)methylideneamino]acetamide
PubChem CID21212109
Molecular FormulaC29H33Cl2N3O4S
Molecular Weight590.57 g/mol
Exact Mass589.16
IUPAC Name2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(E)-(4-octoxyphenyl)methylideneamino]acetamide
SMILESCCCCCCCCOc1ccc(/C=N/NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C29H33Cl2N3O4S/c1-2-3-4-5-6-10-19-38-25-16-13-23(14-17-25)21-32-33-29(35)22-34(24-15-18-27(30)28(31)20-24)39(36,37)26-11-8-7-9-12-26/h7-9,11-18,20-21H,2-6,10,19,22H2,1H3,(H,33,35)/b32-21+
InChIKeySCGDHLYIWOVJKL-RUMWWMSVSA-N
XLogP7.08
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.57
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(Z)-(4-butoxyphenyl)methylideneamino]acetamide
CID 124542800
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126148520
2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-(4-propoxyphenyl)methylideneamino]acetamide
CID 126031965
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(2-heptoxyphenyl)methylideneamino]acetamide
CID 3620316
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[[4-(diethylamino)phenyl]methylideneamino]acetamide
CID 171145774
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 4064777
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 43878475
tert-butyl 2-[4-[[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 4198763
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 92847980
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(E)-(2-pentoxyphenyl)methylideneamino]acetamide
CID 56697723
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(4-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 2248201
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126191333

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(E)-(4-octoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(E)-(4-octoxyphenyl)methylideneamino]acetamide (CID 21212109) is 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(E)-(4-octoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(E)-(4-octoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(E)-(4-octoxyphenyl)methylideneamino]acetamide is CCCCCCCCOc1ccc(/C=N/NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(E)-(4-octoxyphenyl)methylideneamino]acetamide?
The InChIKey is SCGDHLYIWOVJKL-RUMWWMSVSA-N. The full InChI is InChI=1S/C29H33Cl2N3O4S/c1-2-3-4-5-6-10-19-38-25-16-13-23(14-17-25)21-32-33-29(35)22-34(24-15-18-27(30)28(31)20-24)39(36,37)26-11-8-7-9-12-26/h7-9,11-18,20-21H,2-6,10,19,22H2,1H3,(H,33,35)/b32-21+.
What are the key properties of 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(E)-(4-octoxyphenyl)methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(E)-(4-octoxyphenyl)methylideneamino]acetamide has a molecular weight of 590.57 g/mol, XLogP of 7.08, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(E)-(4-octoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 21212109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).