4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-(4-butoxyphenyl)methylideneamino]benzamide

C32H32ClN3O4S — CID 98069211

IUPAC4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-(4-butoxyphenyl)methylideneamino]benzamide
SMILESCCCCOc1ccc(/C=N\NC(=O)c2ccc(CN(c3cc(Cl)ccc3C)S(=O)(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C32H32ClN3O4S/c1-3-4-20-40-29-18-13-25(14-19-29)22-34-35-32(37)27-15-11-26(12-16-27)23-36(31-21-28(33)17-10-24(31)2)41(38,39)30-8-6-5-7-9-30/h5-19,21-22H,3-4,20,23H2,1-2H3,(H,35,37)/b34-22-
InChIKeyLBEMIAORPJEWRH-VQNDASPWSA-N
MW590.15 g/mol
LogP6.99
Rot. Bonds12

About 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-(4-butoxyphenyl)methylideneamino]benzamide

4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-(4-butoxyphenyl)methylideneamino]benzamide (PubChem CID 98069211) has the molecular formula C32H32ClN3O4S and a molecular weight of 590.15 g/mol. Its IUPAC name is 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-(4-butoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-(4-butoxyphenyl)methylideneamino]benzamide
PubChem CID98069211
Molecular FormulaC32H32ClN3O4S
Molecular Weight590.15 g/mol
Exact Mass589.18
IUPAC Name4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-(4-butoxyphenyl)methylideneamino]benzamide
SMILESCCCCOc1ccc(/C=N\NC(=O)c2ccc(CN(c3cc(Cl)ccc3C)S(=O)(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C32H32ClN3O4S/c1-3-4-20-40-29-18-13-25(14-19-29)22-34-35-32(37)27-15-11-26(12-16-27)23-36(31-21-28(33)17-10-24(31)2)41(38,39)30-8-6-5-7-9-30/h5-19,21-22H,3-4,20,23H2,1-2H3,(H,35,37)/b34-22-
InChIKeyLBEMIAORPJEWRH-VQNDASPWSA-N
XLogP6.99
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.15
LogP ≤ 56.99
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

4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-[4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126191079
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 137059961
2-[(Z)-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]hydrazinylidene]methyl]benzoic acid
CID 98056349
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]benzamide
CID 98090582
4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-(4-chlorophenyl)methylideneamino]benzamide
CID 98056565
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-(5-chloro-2-methylphenyl)benzamide
CID 124539918
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-(2-methylphenyl)benzamide
CID 2262442
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126191378
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(1S)-1-(4-methoxyphenyl)propyl]benzamide
CID 99939658
ethyl 4-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]amino]-2-chlorobenzoate
CID 46763339
N-[(E)-(4-butoxyphenyl)methylideneamino]-4-[(2,4-dichlorophenyl)methoxy]benzamide
CID 51061552
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-(cyanomethyl)phenyl]benzamide
CID 1279935

Frequently Asked Questions

What is the IUPAC name of 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-(4-butoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-(4-butoxyphenyl)methylideneamino]benzamide (CID 98069211) is 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-(4-butoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-(4-butoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-(4-butoxyphenyl)methylideneamino]benzamide is CCCCOc1ccc(/C=N\NC(=O)c2ccc(CN(c3cc(Cl)ccc3C)S(=O)(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-(4-butoxyphenyl)methylideneamino]benzamide?
The InChIKey is LBEMIAORPJEWRH-VQNDASPWSA-N. The full InChI is InChI=1S/C32H32ClN3O4S/c1-3-4-20-40-29-18-13-25(14-19-29)22-34-35-32(37)27-15-11-26(12-16-27)23-36(31-21-28(33)17-10-24(31)2)41(38,39)30-8-6-5-7-9-30/h5-19,21-22H,3-4,20,23H2,1-2H3,(H,35,37)/b34-22-.
What are the key properties of 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-(4-butoxyphenyl)methylideneamino]benzamide?
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-(4-butoxyphenyl)methylideneamino]benzamide has a molecular weight of 590.15 g/mol, XLogP of 6.99, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-(4-butoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 98069211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).