N-(3-hydroxy-1,3,5-triphenylpent-4-yn-2-yl)-N,4-dimethylbenzenesulfonamide

C31H29NO3S — CID 135072152

IUPACN-(3-hydroxy-1,3,5-triphenylpent-4-yn-2-yl)-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)C(Cc2ccccc2)C(O)(C#Cc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H29NO3S/c1-25-18-20-29(21-19-25)36(34,35)32(2)30(24-27-14-8-4-9-15-27)31(33,28-16-10-5-11-17-28)23-22-26-12-6-3-7-13-26/h3-21,30,33H,24H2,1-2H3
InChIKeyUTDHIUVCGGFMRP-UHFFFAOYSA-N
MW495.64 g/mol
LogP5.17
Rot. Bonds7

About N-(3-hydroxy-1,3,5-triphenylpent-4-yn-2-yl)-N,4-dimethylbenzenesulfonamide

N-(3-hydroxy-1,3,5-triphenylpent-4-yn-2-yl)-N,4-dimethylbenzenesulfonamide (PubChem CID 135072152) has the molecular formula C31H29NO3S and a molecular weight of 495.64 g/mol. Its IUPAC name is N-(3-hydroxy-1,3,5-triphenylpent-4-yn-2-yl)-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-hydroxy-1,3,5-triphenylpent-4-yn-2-yl)-N,4-dimethylbenzenesulfonamide
PubChem CID135072152
Molecular FormulaC31H29NO3S
Molecular Weight495.64 g/mol
Exact Mass495.19
IUPAC NameN-(3-hydroxy-1,3,5-triphenylpent-4-yn-2-yl)-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)C(Cc2ccccc2)C(O)(C#Cc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H29NO3S/c1-25-18-20-29(21-19-25)36(34,35)32(2)30(24-27-14-8-4-9-15-27)31(33,28-16-10-5-11-17-28)23-22-26-12-6-3-7-13-26/h3-21,30,33H,24H2,1-2H3
InChIKeyUTDHIUVCGGFMRP-UHFFFAOYSA-N
XLogP5.17
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.64
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(3-hydroxy-1,3,5-triphenylpent-4-yn-2-yl)-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-fluoro-1,3-diphenylpent-1-yn-3-ol
CID 132850440
[(3R,4S)-4-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]-3-naphthalen-2-yl-1,5-diphenylpent-1-yn-3-yl] benzoate
CID 102485732
(2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 67588376
(2S)-2-[[(2S)-2-[methyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 69493089
N-[(2S)-3-ethyl-3-hydroxy-1-phenylpentan-2-yl]-4-methylbenzenesulfonamide
CID 11382871
3-(3,5-dimethylphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 133241584
(2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-phenylpropanoic acid
CID 125045124
2-methyl-1-(4-methylphenyl)-4-phenylbut-3-yn-2-ol
CID 11680385
N-benzyl-4-methyl-N-(3-methyl-1-phenylbut-3-en-2-yl)benzenesulfonamide
CID 14811520
N-(1-hydroxy-3-phenylpropan-2-yl)-4-methylbenzenesulfonamide
CID 5155581
N-[3-[benzyl-(4-methylphenyl)sulfonylamino]-1,1-diphenylprop-2-ynyl]-4-methylbenzenesulfonamide
CID 102582934
(2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 11825728

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-1,3,5-triphenylpent-4-yn-2-yl)-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-(3-hydroxy-1,3,5-triphenylpent-4-yn-2-yl)-N,4-dimethylbenzenesulfonamide (CID 135072152) is N-(3-hydroxy-1,3,5-triphenylpent-4-yn-2-yl)-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-(3-hydroxy-1,3,5-triphenylpent-4-yn-2-yl)-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-(3-hydroxy-1,3,5-triphenylpent-4-yn-2-yl)-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)C(Cc2ccccc2)C(O)(C#Cc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-(3-hydroxy-1,3,5-triphenylpent-4-yn-2-yl)-N,4-dimethylbenzenesulfonamide?
The InChIKey is UTDHIUVCGGFMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NO3S/c1-25-18-20-29(21-19-25)36(34,35)32(2)30(24-27-14-8-4-9-15-27)31(33,28-16-10-5-11-17-28)23-22-26-12-6-3-7-13-26/h3-21,30,33H,24H2,1-2H3.
What are the key properties of N-(3-hydroxy-1,3,5-triphenylpent-4-yn-2-yl)-N,4-dimethylbenzenesulfonamide?
N-(3-hydroxy-1,3,5-triphenylpent-4-yn-2-yl)-N,4-dimethylbenzenesulfonamide has a molecular weight of 495.64 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-1,3,5-triphenylpent-4-yn-2-yl)-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 135072152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).