N-hydroxy-4-[methylidene-[3-methyl-4-[3-(N-methyl-3-phenylanilino)propyl]phenyl]-oxo-λ6-sulfanyl]oxepane-4-carboxamide

C31H38N2O4S — CID 142186305

IUPACN-hydroxy-4-[methylidene-[3-methyl-4-[3-(N-methyl-3-phenylanilino)propyl]phenyl]-oxo-λ6-sulfanyl]oxepane-4-carboxamide
SMILESC=S(=O)(c1ccc(CCCN(C)c2cccc(-c3ccccc3)c2)c(C)c1)C1(C(=O)NO)CCCOCC1
InChIInChI=1S/C31H38N2O4S/c1-24-22-29(38(3,36)31(30(34)32-35)17-9-20-37-21-18-31)16-15-25(24)13-8-19-33(2)28-14-7-12-27(23-28)26-10-5-4-6-11-26/h4-7,10-12,14-16,22-23,35H,3,8-9,13,17-21H2,1-2H3,(H,32,34)
InChIKeyQXEBJKJHUPNTIB-UHFFFAOYSA-N
MW534.72 g/mol
LogP5.25
Rot. Bonds9

About N-hydroxy-4-[methylidene-[3-methyl-4-[3-(N-methyl-3-phenylanilino)propyl]phenyl]-oxo-λ6-sulfanyl]oxepane-4-carboxamide

N-hydroxy-4-[methylidene-[3-methyl-4-[3-(N-methyl-3-phenylanilino)propyl]phenyl]-oxo-λ6-sulfanyl]oxepane-4-carboxamide (PubChem CID 142186305) has the molecular formula C31H38N2O4S and a molecular weight of 534.72 g/mol. Its IUPAC name is N-hydroxy-4-[methylidene-[3-methyl-4-[3-(N-methyl-3-phenylanilino)propyl]phenyl]-oxo-λ6-sulfanyl]oxepane-4-carboxamide.

Molecular Properties

Compound NameN-hydroxy-4-[methylidene-[3-methyl-4-[3-(N-methyl-3-phenylanilino)propyl]phenyl]-oxo-λ6-sulfanyl]oxepane-4-carboxamide
PubChem CID142186305
Molecular FormulaC31H38N2O4S
Molecular Weight534.72 g/mol
Exact Mass534.26
IUPAC NameN-hydroxy-4-[methylidene-[3-methyl-4-[3-(N-methyl-3-phenylanilino)propyl]phenyl]-oxo-λ6-sulfanyl]oxepane-4-carboxamide
SMILESC=S(=O)(c1ccc(CCCN(C)c2cccc(-c3ccccc3)c2)c(C)c1)C1(C(=O)NO)CCCOCC1
InChIInChI=1S/C31H38N2O4S/c1-24-22-29(38(3,36)31(30(34)32-35)17-9-20-37-21-18-31)16-15-25(24)13-8-19-33(2)28-14-7-12-27(23-28)26-10-5-4-6-11-26/h4-7,10-12,14-16,22-23,35H,3,8-9,13,17-21H2,1-2H3,(H,32,34)
InChIKeyQXEBJKJHUPNTIB-UHFFFAOYSA-N
XLogP5.25
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.72
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonyl-N-methylanilino]butanoic acid
CID 10272307
1-(3,4-dimethylphenyl)sulfonyl-N-[3-(N-methylanilino)propyl]cyclopentane-1-carboxamide
CID 39642729
N-hydroxy-4-[4-[methyl(4-oxopentyl)amino]phenyl]sulfonyloxane-4-carboxamide
CID 20780942
4-[4-[3-[3-(3,5-dimethylphenyl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 20620448
N-hydroxy-4-[4-(4-propylphenyl)phenyl]sulfonyloxane-4-carboxamide
CID 58623187
N-hydroxy-4-(4-phenylsulfanylphenyl)sulfonyloxane-4-carboxamide
CID 22485342
4-[4-[2-(3-carbamoylphenoxy)ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;N-hydroxy-4-[4-[2-(3-phenylphenoxy)ethoxy]phenyl]sulfonyloxane-4-carboxamide
CID 158147702
methyl 4-[4-(4-carbamoyloxan-4-yl)sulfonyl-N-methylanilino]butanoate
CID 142186094
N-hydroxy-4-[4-(3-oxo-3-phenylpropoxy)phenyl]sulfonyloxane-4-carboxamide
CID 10159973
4-[4-[3-(4-fluoro-3-phenylphenyl)propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 20620563
N-hydroxy-4-[4-[2-[4-(3-hydroxyphenyl)phenyl]ethoxy]phenyl]sulfonyloxane-4-carboxamide;N-hydroxy-4-[4-[2-[4-(4-hydroxyphenyl)phenyl]ethoxy]phenyl]sulfonyloxane-4-carboxamide;N-hydroxy-4-[4-[3-[3-(3-hydroxyphenyl)phenyl]propoxy]phenyl]sulfonyloxane-4-carboxamide;N-hydroxy-4-[4-[3-[3-(4-hydroxyphenyl)phenyl]propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 157108031
N-hydroxy-4-[4-[6-[methyl(prop-2-ynyl)carbamoyl]naphthalen-2-yl]phenyl]sulfonyloxane-4-carboxamide
CID 11755916

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[methylidene-[3-methyl-4-[3-(N-methyl-3-phenylanilino)propyl]phenyl]-oxo-λ6-sulfanyl]oxepane-4-carboxamide?
The IUPAC name of N-hydroxy-4-[methylidene-[3-methyl-4-[3-(N-methyl-3-phenylanilino)propyl]phenyl]-oxo-λ6-sulfanyl]oxepane-4-carboxamide (CID 142186305) is N-hydroxy-4-[methylidene-[3-methyl-4-[3-(N-methyl-3-phenylanilino)propyl]phenyl]-oxo-λ6-sulfanyl]oxepane-4-carboxamide.
What is the SMILES notation for N-hydroxy-4-[methylidene-[3-methyl-4-[3-(N-methyl-3-phenylanilino)propyl]phenyl]-oxo-λ6-sulfanyl]oxepane-4-carboxamide?
The canonical SMILES for N-hydroxy-4-[methylidene-[3-methyl-4-[3-(N-methyl-3-phenylanilino)propyl]phenyl]-oxo-λ6-sulfanyl]oxepane-4-carboxamide is C=S(=O)(c1ccc(CCCN(C)c2cccc(-c3ccccc3)c2)c(C)c1)C1(C(=O)NO)CCCOCC1.
What is the InChIKey of N-hydroxy-4-[methylidene-[3-methyl-4-[3-(N-methyl-3-phenylanilino)propyl]phenyl]-oxo-λ6-sulfanyl]oxepane-4-carboxamide?
The InChIKey is QXEBJKJHUPNTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O4S/c1-24-22-29(38(3,36)31(30(34)32-35)17-9-20-37-21-18-31)16-15-25(24)13-8-19-33(2)28-14-7-12-27(23-28)26-10-5-4-6-11-26/h4-7,10-12,14-16,22-23,35H,3,8-9,13,17-21H2,1-2H3,(H,32,34).
What are the key properties of N-hydroxy-4-[methylidene-[3-methyl-4-[3-(N-methyl-3-phenylanilino)propyl]phenyl]-oxo-λ6-sulfanyl]oxepane-4-carboxamide?
N-hydroxy-4-[methylidene-[3-methyl-4-[3-(N-methyl-3-phenylanilino)propyl]phenyl]-oxo-λ6-sulfanyl]oxepane-4-carboxamide has a molecular weight of 534.72 g/mol, XLogP of 5.25, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[methylidene-[3-methyl-4-[3-(N-methyl-3-phenylanilino)propyl]phenyl]-oxo-λ6-sulfanyl]oxepane-4-carboxamide is sourced from PubChem (CID 142186305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).