N-benzyl-N-[2-[benzyl-(4-methylphenyl)sulfonylamino]ethynyl]-4-methylbenzenesulfonamide

C30H28N2O4S2 — CID 162397950

IUPACN-benzyl-N-[2-[benzyl-(4-methylphenyl)sulfonylamino]ethynyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C#CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)Cc2ccccc2)cc1
InChIInChI=1S/C30H28N2O4S2/c1-25-13-17-29(18-14-25)37(33,34)31(23-27-9-5-3-6-10-27)21-22-32(24-28-11-7-4-8-12-28)38(35,36)30-19-15-26(2)16-20-30/h3-20H,23-24H2,1-2H3
InChIKeyMWYRXUJXYFJZAW-UHFFFAOYSA-N
MW544.70 g/mol
LogP5.30
Rot. Bonds8

About N-benzyl-N-[2-[benzyl-(4-methylphenyl)sulfonylamino]ethynyl]-4-methylbenzenesulfonamide

N-benzyl-N-[2-[benzyl-(4-methylphenyl)sulfonylamino]ethynyl]-4-methylbenzenesulfonamide (PubChem CID 162397950) has the molecular formula C30H28N2O4S2 and a molecular weight of 544.70 g/mol. Its IUPAC name is N-benzyl-N-[2-[benzyl-(4-methylphenyl)sulfonylamino]ethynyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[2-[benzyl-(4-methylphenyl)sulfonylamino]ethynyl]-4-methylbenzenesulfonamide
PubChem CID162397950
Molecular FormulaC30H28N2O4S2
Molecular Weight544.70 g/mol
Exact Mass544.15
IUPAC NameN-benzyl-N-[2-[benzyl-(4-methylphenyl)sulfonylamino]ethynyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C#CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)Cc2ccccc2)cc1
InChIInChI=1S/C30H28N2O4S2/c1-25-13-17-29(18-14-25)37(33,34)31(23-27-9-5-3-6-10-27)21-22-32(24-28-11-7-4-8-12-28)38(35,36)30-19-15-26(2)16-20-30/h3-20H,23-24H2,1-2H3
InChIKeyMWYRXUJXYFJZAW-UHFFFAOYSA-N
XLogP5.30
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.70
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[3-[benzyl-(4-methylphenyl)sulfonylamino]-1,1-diphenylprop-2-ynyl]-4-methylbenzenesulfonamide
CID 102582934
N-benzyl-N-[(E)-4-(4-chlorophenyl)but-3-en-1-ynyl]-4-methylbenzenesulfonamide
CID 129127567
N-benzyl-4-methyl-N-(4-phenylphenyl)benzenesulfonamide
CID 162402411
N-benzyl-4-methyl-N-[8-(4-nitrophenyl)octa-1,3,5,7-tetraynyl]benzenesulfonamide
CID 135069917
N-(2-diphenylphosphorylethynyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 134850121
N-(benzenesulfonyl)-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 56647729
N-benzyl-N-(4-fluorophenyl)-4-methylbenzenesulfonamide
CID 35766204
N-benzyl-N-[(4-methylphenyl)methyl]-4-(2H-tetrazol-5-yl)benzenesulfonamide
CID 123162649
N-benzyl-N-(4-methylphenyl)sulfonylpyrrolidine-1-carboxamide
CID 43995446

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-[benzyl-(4-methylphenyl)sulfonylamino]ethynyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-benzyl-N-[2-[benzyl-(4-methylphenyl)sulfonylamino]ethynyl]-4-methylbenzenesulfonamide (CID 162397950) is N-benzyl-N-[2-[benzyl-(4-methylphenyl)sulfonylamino]ethynyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-benzyl-N-[2-[benzyl-(4-methylphenyl)sulfonylamino]ethynyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-benzyl-N-[2-[benzyl-(4-methylphenyl)sulfonylamino]ethynyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C#CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)Cc2ccccc2)cc1.
What is the InChIKey of N-benzyl-N-[2-[benzyl-(4-methylphenyl)sulfonylamino]ethynyl]-4-methylbenzenesulfonamide?
The InChIKey is MWYRXUJXYFJZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O4S2/c1-25-13-17-29(18-14-25)37(33,34)31(23-27-9-5-3-6-10-27)21-22-32(24-28-11-7-4-8-12-28)38(35,36)30-19-15-26(2)16-20-30/h3-20H,23-24H2,1-2H3.
What are the key properties of N-benzyl-N-[2-[benzyl-(4-methylphenyl)sulfonylamino]ethynyl]-4-methylbenzenesulfonamide?
N-benzyl-N-[2-[benzyl-(4-methylphenyl)sulfonylamino]ethynyl]-4-methylbenzenesulfonamide has a molecular weight of 544.70 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-[benzyl-(4-methylphenyl)sulfonylamino]ethynyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 162397950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).