N-[3-cyano-4-[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propoxy]phenyl]-N,4-dimethylbenzenesulfonamide

C30H37N3O4S — CID 57023388

IUPACN-[3-cyano-4-[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propoxy]phenyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc(OCC(O)CNC(C)(C)CCCc3ccccc3)c(C#N)c2)cc1
InChIInChI=1S/C30H37N3O4S/c1-23-12-15-28(16-13-23)38(35,36)33(4)26-14-17-29(25(19-26)20-31)37-22-27(34)21-32-30(2,3)18-8-11-24-9-6-5-7-10-24/h5-7,9-10,12-17,19,27,32,34H,8,11,18,21-22H2,1-4H3
InChIKeyMSFKLLUIPCUCJU-UHFFFAOYSA-N
MW535.71 g/mol
LogP4.82
Rot. Bonds13

About N-[3-cyano-4-[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propoxy]phenyl]-N,4-dimethylbenzenesulfonamide

N-[3-cyano-4-[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propoxy]phenyl]-N,4-dimethylbenzenesulfonamide (PubChem CID 57023388) has the molecular formula C30H37N3O4S and a molecular weight of 535.71 g/mol. Its IUPAC name is N-[3-cyano-4-[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propoxy]phenyl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-cyano-4-[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propoxy]phenyl]-N,4-dimethylbenzenesulfonamide
PubChem CID57023388
Molecular FormulaC30H37N3O4S
Molecular Weight535.71 g/mol
Exact Mass535.25
IUPAC NameN-[3-cyano-4-[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propoxy]phenyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc(OCC(O)CNC(C)(C)CCCc3ccccc3)c(C#N)c2)cc1
InChIInChI=1S/C30H37N3O4S/c1-23-12-15-28(16-13-23)38(35,36)33(4)26-14-17-29(25(19-26)20-31)37-22-27(34)21-32-30(2,3)18-8-11-24-9-6-5-7-10-24/h5-7,9-10,12-17,19,27,32,34H,8,11,18,21-22H2,1-4H3
InChIKeyMSFKLLUIPCUCJU-UHFFFAOYSA-N
XLogP4.82
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.71
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-cyano-4-[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propoxy]phenyl]-N,4-dimethylbenzenesulfonamide 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

4-[4-cyano-3-[(2R)-3-[[5-(2-cyanophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid
CID 70141980
4-[3-[3-[[5-(2-chlorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]-4-cyanophenyl]benzoic acid
CID 70149624
4-[3-[3-[[5-(1,3-benzodioxol-5-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]-4-cyanophenyl]benzoic acid
CID 18471171
2-[3-[[1-[benzhydryl(methyl)amino]-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile
CID 19823508
4-[4-cyano-3-[2-hydroxy-3-[[2-methyl-1-(3-phenylphenyl)propan-2-yl]amino]propoxy]phenyl]benzoic acid
CID 70141549
4-bromo-3-chloro-N-[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-N-methylbenzenesulfonamide
CID 67059592
3-[3-[3-[[2-hydroxy-3-[[2-methyl-5-(4-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid
CID 67059112
3-[methyl-(4-methylphenyl)sulfonylamino]-N-(2-phenylethyl)benzamide
CID 12064193
(2S)-1-(methylamino)-3-[(2-methyl-5-phenylpentan-2-yl)amino]propan-2-ol
CID 70658760
4-[4-cyano-3-[(2S)-2-hydroxy-3-[[1-(3-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]phenyl]benzoic acid
CID 70143777
3-[2-chloro-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]propanoic acid
CID 59162545
4-[4-cyano-3-[2-hydroxy-3-[[1-(3-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]phenyl]benzoic acid
CID 18471182

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propoxy]phenyl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[3-cyano-4-[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propoxy]phenyl]-N,4-dimethylbenzenesulfonamide (CID 57023388) is N-[3-cyano-4-[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propoxy]phenyl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[3-cyano-4-[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propoxy]phenyl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[3-cyano-4-[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propoxy]phenyl]-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(O)CNC(C)(C)CCCc3ccccc3)c(C#N)c2)cc1.
What is the InChIKey of N-[3-cyano-4-[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propoxy]phenyl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is MSFKLLUIPCUCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O4S/c1-23-12-15-28(16-13-23)38(35,36)33(4)26-14-17-29(25(19-26)20-31)37-22-27(34)21-32-30(2,3)18-8-11-24-9-6-5-7-10-24/h5-7,9-10,12-17,19,27,32,34H,8,11,18,21-22H2,1-4H3.
What are the key properties of N-[3-cyano-4-[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propoxy]phenyl]-N,4-dimethylbenzenesulfonamide?
N-[3-cyano-4-[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propoxy]phenyl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 535.71 g/mol, XLogP of 4.82, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propoxy]phenyl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 57023388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).