2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(Z)-(4-butoxyphenyl)methylideneamino]acetamide

C25H25Cl2N3O4S — CID 124542800

IUPAC2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(Z)-(4-butoxyphenyl)methylideneamino]acetamide
SMILESCCCCOc1ccc(/C=N\NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H25Cl2N3O4S/c1-2-3-15-34-21-12-9-19(10-13-21)17-28-29-25(31)18-30(20-11-14-23(26)24(27)16-20)35(32,33)22-7-5-4-6-8-22/h4-14,16-17H,2-3,15,18H2,1H3,(H,29,31)/b28-17-
InChIKeyLMVNQLZKLYFJKG-QRQIAZFYSA-N
MW534.47 g/mol
LogP5.52
Rot. Bonds11

About 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(Z)-(4-butoxyphenyl)methylideneamino]acetamide

2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(Z)-(4-butoxyphenyl)methylideneamino]acetamide (PubChem CID 124542800) has the molecular formula C25H25Cl2N3O4S and a molecular weight of 534.47 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(Z)-(4-butoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(Z)-(4-butoxyphenyl)methylideneamino]acetamide
PubChem CID124542800
Molecular FormulaC25H25Cl2N3O4S
Molecular Weight534.47 g/mol
Exact Mass533.09
IUPAC Name2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(Z)-(4-butoxyphenyl)methylideneamino]acetamide
SMILESCCCCOc1ccc(/C=N\NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H25Cl2N3O4S/c1-2-3-15-34-21-12-9-19(10-13-21)17-28-29-25(31)18-30(20-11-14-23(26)24(27)16-20)35(32,33)22-7-5-4-6-8-22/h4-14,16-17H,2-3,15,18H2,1H3,(H,29,31)/b28-17-
InChIKeyLMVNQLZKLYFJKG-QRQIAZFYSA-N
XLogP5.52
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.47
LogP ≤ 55.52
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-[(E)-(4-octoxyphenyl)methylideneamino]acetamide
CID 21212109
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-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)-4-methoxyanilino]-N-[(4-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 2248201
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126191333
2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]acetamide
CID 126140562
2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]acetamide
CID 124544379

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(Z)-(4-butoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(Z)-(4-butoxyphenyl)methylideneamino]acetamide (CID 124542800) is 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(Z)-(4-butoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(Z)-(4-butoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(Z)-(4-butoxyphenyl)methylideneamino]acetamide is CCCCOc1ccc(/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-[(Z)-(4-butoxyphenyl)methylideneamino]acetamide?
The InChIKey is LMVNQLZKLYFJKG-QRQIAZFYSA-N. The full InChI is InChI=1S/C25H25Cl2N3O4S/c1-2-3-15-34-21-12-9-19(10-13-21)17-28-29-25(31)18-30(20-11-14-23(26)24(27)16-20)35(32,33)22-7-5-4-6-8-22/h4-14,16-17H,2-3,15,18H2,1H3,(H,29,31)/b28-17-.
What are the key properties of 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(Z)-(4-butoxyphenyl)methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(Z)-(4-butoxyphenyl)methylideneamino]acetamide has a molecular weight of 534.47 g/mol, XLogP of 5.52, 11 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-[(Z)-(4-butoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 124542800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).