3-chloro-N-[2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-4-(methylideneamino)benzamide

C25H24ClN3O5S — CID 22952651

IUPAC3-chloro-N-[2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-4-(methylideneamino)benzamide
SMILESC=Nc1ccc(C(=O)Nc2ccc(NC(=O)C(CC)S(=O)(=O)c3cccc(C)c3)cc2O)cc1Cl
InChIInChI=1S/C25H24ClN3O5S/c1-4-23(35(33,34)18-7-5-6-15(2)12-18)25(32)28-17-9-11-21(22(30)14-17)29-24(31)16-8-10-20(27-3)19(26)13-16/h5-14,23,30H,3-4H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyAIGJAJBZMZUYDE-UHFFFAOYSA-N
MW514.00 g/mol
LogP5.13
Rot. Bonds8

About 3-chloro-N-[2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-4-(methylideneamino)benzamide

3-chloro-N-[2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-4-(methylideneamino)benzamide (PubChem CID 22952651) has the molecular formula C25H24ClN3O5S and a molecular weight of 514.00 g/mol. Its IUPAC name is 3-chloro-N-[2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-4-(methylideneamino)benzamide.

Molecular Properties

Compound Name3-chloro-N-[2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-4-(methylideneamino)benzamide
PubChem CID22952651
Molecular FormulaC25H24ClN3O5S
Molecular Weight514.00 g/mol
Exact Mass513.11
IUPAC Name3-chloro-N-[2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-4-(methylideneamino)benzamide
SMILESC=Nc1ccc(C(=O)Nc2ccc(NC(=O)C(CC)S(=O)(=O)c3cccc(C)c3)cc2O)cc1Cl
InChIInChI=1S/C25H24ClN3O5S/c1-4-23(35(33,34)18-7-5-6-15(2)12-18)25(32)28-17-9-11-21(22(30)14-17)29-24(31)16-8-10-20(27-3)19(26)13-16/h5-14,23,30H,3-4H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyAIGJAJBZMZUYDE-UHFFFAOYSA-N
XLogP5.13
TPSA124.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.00
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-chloro-N-[2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-4-(methylideneamino)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-4-methylbenzamide;3,4-dichloro-N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]benzamide;bis(N-[2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-3-methylbenzamide)
CID 91365378
N-[4-[2-(3,5-dimethylphenyl)sulfonylbutanoylamino]-2-hydroxyphenyl]-4-methylbenzamide
CID 20607003
N-(4-formamido-3-hydroxyphenyl)-2-(3-methylphenyl)sulfonylbutanamide;4-methylbenzonitrile
CID 90802618
N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-2-hydroxybenzamide
CID 59950442
2,6-dichloro-N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]pyridine-3-carboxamide
CID 18740299
N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-2-phenoxybutanamide
CID 20665617
N-[4-[2-(benzenesulfonyl)butanoylamino]-5-chloro-2-hydroxyphenyl]-2-chloro-4-methylbenzamide
CID 59950451
3-chloro-N-[5-chloro-2-hydroxy-4-[2-(2-methylpyrimidin-5-yl)sulfonylbutanoylamino]phenyl]-4-fluorobenzamide
CID 59935585
N-[5-chloro-2-hydroxy-4-[2-(3-pentadecylphenyl)sulfonylbutanoylamino]phenyl]naphthalene-2-carboxamide
CID 22955775
N-[5-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]phenyl]-4-cyanobenzamide
CID 22964937
4-chloro-N-[5-chloro-2-hydroxy-4-[2-(4-hydroxy-3-methylphenoxy)propanoylamino]phenyl]benzamide;N-[5-chloro-2-hydroxy-4-[2-[4-(propanoylamino)phenoxy]propanoylamino]phenyl]-2,3,4,5,6-pentafluorobenzamide;3,5-dichloro-N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]benzamide;N-[2-hydroxy-5-(4-methoxyphenoxy)-4-(2-methylpropanoylamino)phenyl]-4-(methylideneamino)benzamide
CID 90825126
3,4-dichloro-N-[5-chloro-2-hydroxy-4-[(Z)-1-(hydroxyamino)-2-(3-methylphenyl)sulfonylbut-1-enyl]phenyl]benzamide
CID 58828158

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-4-(methylideneamino)benzamide?
The IUPAC name of 3-chloro-N-[2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-4-(methylideneamino)benzamide (CID 22952651) is 3-chloro-N-[2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-4-(methylideneamino)benzamide.
What is the SMILES notation for 3-chloro-N-[2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-4-(methylideneamino)benzamide?
The canonical SMILES for 3-chloro-N-[2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-4-(methylideneamino)benzamide is C=Nc1ccc(C(=O)Nc2ccc(NC(=O)C(CC)S(=O)(=O)c3cccc(C)c3)cc2O)cc1Cl.
What is the InChIKey of 3-chloro-N-[2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-4-(methylideneamino)benzamide?
The InChIKey is AIGJAJBZMZUYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O5S/c1-4-23(35(33,34)18-7-5-6-15(2)12-18)25(32)28-17-9-11-21(22(30)14-17)29-24(31)16-8-10-20(27-3)19(26)13-16/h5-14,23,30H,3-4H2,1-2H3,(H,28,32)(H,29,31).
What are the key properties of 3-chloro-N-[2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-4-(methylideneamino)benzamide?
3-chloro-N-[2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-4-(methylideneamino)benzamide has a molecular weight of 514.00 g/mol, XLogP of 5.13, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-4-(methylideneamino)benzamide is sourced from PubChem (CID 22952651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).