2-[(3,4-dimethoxyphenyl)sulfonyl-[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-hydroxy-4-phenylbutanamide

C32H32FNO7S — CID 22463244

IUPAC2-[(3,4-dimethoxyphenyl)sulfonyl-[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-hydroxy-4-phenylbutanamide
SMILESCOc1ccc(S(=O)(=O)C(c2ccc(OCc3ccc(F)cc3)cc2)C(CCc2ccccc2)C(=O)NO)cc1OC
InChIInChI=1S/C32H32FNO7S/c1-39-29-19-17-27(20-30(29)40-2)42(37,38)31(28(32(35)34-36)18-10-22-6-4-3-5-7-22)24-11-15-26(16-12-24)41-21-23-8-13-25(33)14-9-23/h3-9,11-17,19-20,28,31,36H,10,18,21H2,1-2H3,(H,34,35)
InChIKeyZKPIBKMEUKWTKL-UHFFFAOYSA-N
MW593.67 g/mol
LogP5.69
Rot. Bonds13

About 2-[(3,4-dimethoxyphenyl)sulfonyl-[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-hydroxy-4-phenylbutanamide

2-[(3,4-dimethoxyphenyl)sulfonyl-[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-hydroxy-4-phenylbutanamide (PubChem CID 22463244) has the molecular formula C32H32FNO7S and a molecular weight of 593.67 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)sulfonyl-[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-hydroxy-4-phenylbutanamide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)sulfonyl-[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-hydroxy-4-phenylbutanamide
PubChem CID22463244
Molecular FormulaC32H32FNO7S
Molecular Weight593.67 g/mol
Exact Mass593.19
IUPAC Name2-[(3,4-dimethoxyphenyl)sulfonyl-[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-hydroxy-4-phenylbutanamide
SMILESCOc1ccc(S(=O)(=O)C(c2ccc(OCc3ccc(F)cc3)cc2)C(CCc2ccccc2)C(=O)NO)cc1OC
InChIInChI=1S/C32H32FNO7S/c1-39-29-19-17-27(20-30(29)40-2)42(37,38)31(28(32(35)34-36)18-10-22-6-4-3-5-7-22)24-11-15-26(16-12-24)41-21-23-8-13-25(33)14-9-23/h3-9,11-17,19-20,28,31,36H,10,18,21H2,1-2H3,(H,34,35)
InChIKeyZKPIBKMEUKWTKL-UHFFFAOYSA-N
XLogP5.69
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.67
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-3-(3,4-dimethoxyphenyl)sulfonyl-N-hydroxy-2-methyl-7-phenylheptanamide
CID 54050276
2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylsulfonyl]-N-(2-phenylethyl)propanamide
CID 154859573
2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-(4-phenylmethoxyphenyl)propanamide
CID 43870807
methyl 3-hydroxy-4-methyl-2-[2-(4-phenylmethoxyphenyl)ethyl]pentanoate
CID 67666710
1-fluoro-4-[4-(4-methoxyphenyl)-5-(4-phenylmethoxyphenyl)pentyl]benzene
CID 67698619
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]propanamide
CID 92678294
2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[1-(4-fluorophenyl)ethyl]-3-phenylpropanamide
CID 43906642
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(4-phenylmethoxyphenyl)acetamide
CID 43899643
4-(3-methoxy-4-phenylmethoxyphenyl)-2-methylbutanamide
CID 68669823
3-(4-methoxyphenyl)sulfonyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 22463264
3,4-dimethoxy-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide
CID 110517474
2-methoxy-N-[(4-phenylmethoxyphenyl)methyl]benzamide
CID 46586786

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)sulfonyl-[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-hydroxy-4-phenylbutanamide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)sulfonyl-[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-hydroxy-4-phenylbutanamide (CID 22463244) is 2-[(3,4-dimethoxyphenyl)sulfonyl-[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-hydroxy-4-phenylbutanamide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)sulfonyl-[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-hydroxy-4-phenylbutanamide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)sulfonyl-[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-hydroxy-4-phenylbutanamide is COc1ccc(S(=O)(=O)C(c2ccc(OCc3ccc(F)cc3)cc2)C(CCc2ccccc2)C(=O)NO)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)sulfonyl-[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-hydroxy-4-phenylbutanamide?
The InChIKey is ZKPIBKMEUKWTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FNO7S/c1-39-29-19-17-27(20-30(29)40-2)42(37,38)31(28(32(35)34-36)18-10-22-6-4-3-5-7-22)24-11-15-26(16-12-24)41-21-23-8-13-25(33)14-9-23/h3-9,11-17,19-20,28,31,36H,10,18,21H2,1-2H3,(H,34,35).
What are the key properties of 2-[(3,4-dimethoxyphenyl)sulfonyl-[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-hydroxy-4-phenylbutanamide?
2-[(3,4-dimethoxyphenyl)sulfonyl-[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-hydroxy-4-phenylbutanamide has a molecular weight of 593.67 g/mol, XLogP of 5.69, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)sulfonyl-[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-hydroxy-4-phenylbutanamide is sourced from PubChem (CID 22463244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).