N-[3-[benzyl-(4-methylphenyl)sulfonylamino]-1,1-diphenylprop-2-ynyl]-4-methylbenzenesulfonamide

C36H32N2O4S2 — CID 102582934

IUPACN-[3-[benzyl-(4-methylphenyl)sulfonylamino]-1,1-diphenylprop-2-ynyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C#CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C36H32N2O4S2/c1-29-18-22-34(23-19-29)43(39,40)37-36(32-14-8-4-9-15-32,33-16-10-5-11-17-33)26-27-38(28-31-12-6-3-7-13-31)44(41,42)35-24-20-30(2)21-25-35/h3-25,37H,28H2,1-2H3
InChIKeyIVOHMDPKWVMQOJ-UHFFFAOYSA-N
MW620.80 g/mol
LogP6.38
Rot. Bonds9

About N-[3-[benzyl-(4-methylphenyl)sulfonylamino]-1,1-diphenylprop-2-ynyl]-4-methylbenzenesulfonamide

N-[3-[benzyl-(4-methylphenyl)sulfonylamino]-1,1-diphenylprop-2-ynyl]-4-methylbenzenesulfonamide (PubChem CID 102582934) has the molecular formula C36H32N2O4S2 and a molecular weight of 620.80 g/mol. Its IUPAC name is N-[3-[benzyl-(4-methylphenyl)sulfonylamino]-1,1-diphenylprop-2-ynyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[benzyl-(4-methylphenyl)sulfonylamino]-1,1-diphenylprop-2-ynyl]-4-methylbenzenesulfonamide
PubChem CID102582934
Molecular FormulaC36H32N2O4S2
Molecular Weight620.80 g/mol
Exact Mass620.18
IUPAC NameN-[3-[benzyl-(4-methylphenyl)sulfonylamino]-1,1-diphenylprop-2-ynyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C#CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C36H32N2O4S2/c1-29-18-22-34(23-19-29)43(39,40)37-36(32-14-8-4-9-15-32,33-16-10-5-11-17-33)26-27-38(28-31-12-6-3-7-13-31)44(41,42)35-24-20-30(2)21-25-35/h3-25,37H,28H2,1-2H3
InChIKeyIVOHMDPKWVMQOJ-UHFFFAOYSA-N
XLogP6.38
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.80
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[3-[benzyl-(4-methylphenyl)sulfonylamino]-1,1-diphenylprop-2-ynyl]-4-methylbenzenesulfonamide 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

N-benzyl-N-[2-[benzyl-(4-methylphenyl)sulfonylamino]ethynyl]-4-methylbenzenesulfonamide
CID 162397950
N-benzyl-N-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide
CID 101479028
N-benzyl-4-methyl-N-[(E)-4-(4-methylphenyl)but-3-en-1-ynyl]benzenesulfonamide
CID 135074869
N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 10700219
N-benzyl-N-[(E)-4-(4-chlorophenyl)but-3-en-1-ynyl]-4-methylbenzenesulfonamide
CID 129127567
N-(benzenesulfonyl)-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 56647729
N-[(1S)-1-hydroxy-1-phenylpropyl]-4-methylbenzenesulfonamide
CID 21032380
N-benzyl-4-methyl-N-[8-(4-nitrophenyl)octa-1,3,5,7-tetraynyl]benzenesulfonamide
CID 135069917
4-methyl-N-(1,1,1-trifluoro-2-phenylpropan-2-yl)benzenesulfonamide
CID 75458388
N-(2-diphenylphosphorylethynyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 134850121
N-[2-[benzyl-[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]-4-methylbenzenesulfonamide;hydrochloride
CID 71677105
N-[1-(benzylamino)-2-methylpropan-2-yl]-4-methylbenzenesulfonamide
CID 25037551

Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl-(4-methylphenyl)sulfonylamino]-1,1-diphenylprop-2-ynyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-[benzyl-(4-methylphenyl)sulfonylamino]-1,1-diphenylprop-2-ynyl]-4-methylbenzenesulfonamide (CID 102582934) is N-[3-[benzyl-(4-methylphenyl)sulfonylamino]-1,1-diphenylprop-2-ynyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-[benzyl-(4-methylphenyl)sulfonylamino]-1,1-diphenylprop-2-ynyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-[benzyl-(4-methylphenyl)sulfonylamino]-1,1-diphenylprop-2-ynyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(C#CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-[3-[benzyl-(4-methylphenyl)sulfonylamino]-1,1-diphenylprop-2-ynyl]-4-methylbenzenesulfonamide?
The InChIKey is IVOHMDPKWVMQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N2O4S2/c1-29-18-22-34(23-19-29)43(39,40)37-36(32-14-8-4-9-15-32,33-16-10-5-11-17-33)26-27-38(28-31-12-6-3-7-13-31)44(41,42)35-24-20-30(2)21-25-35/h3-25,37H,28H2,1-2H3.
What are the key properties of N-[3-[benzyl-(4-methylphenyl)sulfonylamino]-1,1-diphenylprop-2-ynyl]-4-methylbenzenesulfonamide?
N-[3-[benzyl-(4-methylphenyl)sulfonylamino]-1,1-diphenylprop-2-ynyl]-4-methylbenzenesulfonamide has a molecular weight of 620.80 g/mol, XLogP of 6.38, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl-(4-methylphenyl)sulfonylamino]-1,1-diphenylprop-2-ynyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 102582934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).