4-[(3R,4R)-3-[(3,5-difluorophenyl)methyl]-7-(3-ethylphenyl)-4-hydroxyheptanoyl]-N,N-dimethylbenzenesulfonamide

C30H35F2NO4S — CID 59337677

IUPAC4-[(3R,4R)-3-[(3,5-difluorophenyl)methyl]-7-(3-ethylphenyl)-4-hydroxyheptanoyl]-N,N-dimethylbenzenesulfonamide
SMILESCCc1cccc(CCC[C@@H](O)[C@@H](CC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C30H35F2NO4S/c1-4-21-7-5-8-22(15-21)9-6-10-29(34)25(16-23-17-26(31)20-27(32)18-23)19-30(35)24-11-13-28(14-12-24)38(36,37)33(2)3/h5,7-8,11-15,17-18,20,25,29,34H,4,6,9-10,16,19H2,1-3H3/t25-,29-/m1/s1
InChIKeyAZNMKNZYGFIEMI-VAVYLYDRSA-N
MW543.68 g/mol
LogP5.59
Rot. Bonds13

About 4-[(3R,4R)-3-[(3,5-difluorophenyl)methyl]-7-(3-ethylphenyl)-4-hydroxyheptanoyl]-N,N-dimethylbenzenesulfonamide

4-[(3R,4R)-3-[(3,5-difluorophenyl)methyl]-7-(3-ethylphenyl)-4-hydroxyheptanoyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 59337677) has the molecular formula C30H35F2NO4S and a molecular weight of 543.68 g/mol. Its IUPAC name is 4-[(3R,4R)-3-[(3,5-difluorophenyl)methyl]-7-(3-ethylphenyl)-4-hydroxyheptanoyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(3R,4R)-3-[(3,5-difluorophenyl)methyl]-7-(3-ethylphenyl)-4-hydroxyheptanoyl]-N,N-dimethylbenzenesulfonamide
PubChem CID59337677
Molecular FormulaC30H35F2NO4S
Molecular Weight543.68 g/mol
Exact Mass543.23
IUPAC Name4-[(3R,4R)-3-[(3,5-difluorophenyl)methyl]-7-(3-ethylphenyl)-4-hydroxyheptanoyl]-N,N-dimethylbenzenesulfonamide
SMILESCCc1cccc(CCC[C@@H](O)[C@@H](CC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C30H35F2NO4S/c1-4-21-7-5-8-22(15-21)9-6-10-29(34)25(16-23-17-26(31)20-27(32)18-23)19-30(35)24-11-13-28(14-12-24)38(36,37)33(2)3/h5,7-8,11-15,17-18,20,25,29,34H,4,6,9-10,16,19H2,1-3H3/t25-,29-/m1/s1
InChIKeyAZNMKNZYGFIEMI-VAVYLYDRSA-N
XLogP5.59
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.68
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(3R,4R)-3-[(3,5-difluorophenyl)methyl]-7-(3-ethylphenyl)-4-hydroxyheptanoyl]-N,N-dimethylbenzenesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4R)-3-[(3,5-difluorophenyl)methyl]-7-(3-ethylphenyl)-4-hydroxyheptanoyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[(3R,4R)-3-[(3,5-difluorophenyl)methyl]-7-(3-ethylphenyl)-4-hydroxyheptanoyl]-N,N-dimethylbenzenesulfonamide (CID 59337677) is 4-[(3R,4R)-3-[(3,5-difluorophenyl)methyl]-7-(3-ethylphenyl)-4-hydroxyheptanoyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[(3R,4R)-3-[(3,5-difluorophenyl)methyl]-7-(3-ethylphenyl)-4-hydroxyheptanoyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[(3R,4R)-3-[(3,5-difluorophenyl)methyl]-7-(3-ethylphenyl)-4-hydroxyheptanoyl]-N,N-dimethylbenzenesulfonamide is CCc1cccc(CCC[C@@H](O)[C@@H](CC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)Cc2cc(F)cc(F)c2)c1.
What is the InChIKey of 4-[(3R,4R)-3-[(3,5-difluorophenyl)methyl]-7-(3-ethylphenyl)-4-hydroxyheptanoyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is AZNMKNZYGFIEMI-VAVYLYDRSA-N. The full InChI is InChI=1S/C30H35F2NO4S/c1-4-21-7-5-8-22(15-21)9-6-10-29(34)25(16-23-17-26(31)20-27(32)18-23)19-30(35)24-11-13-28(14-12-24)38(36,37)33(2)3/h5,7-8,11-15,17-18,20,25,29,34H,4,6,9-10,16,19H2,1-3H3/t25-,29-/m1/s1.
What are the key properties of 4-[(3R,4R)-3-[(3,5-difluorophenyl)methyl]-7-(3-ethylphenyl)-4-hydroxyheptanoyl]-N,N-dimethylbenzenesulfonamide?
4-[(3R,4R)-3-[(3,5-difluorophenyl)methyl]-7-(3-ethylphenyl)-4-hydroxyheptanoyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 543.68 g/mol, XLogP of 5.59, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4R)-3-[(3,5-difluorophenyl)methyl]-7-(3-ethylphenyl)-4-hydroxyheptanoyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 59337677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).