N-[4-tert-butyl-2-[2-[6-[6-[2-[5-tert-butyl-2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]-2-pyridinyl]-2-pyridinyl]ethynyl]phenyl]-4-methylbenzenesulfonamide

C48H46N4O4S2 — CID 59469562

IUPACN-[4-tert-butyl-2-[2-[6-[6-[2-[5-tert-butyl-2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]-2-pyridinyl]-2-pyridinyl]ethynyl]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(C)(C)C)cc2C#Cc2cccc(-c3cccc(C#Cc4cc(C(C)(C)C)ccc4NS(=O)(=O)c4ccc(C)cc4)n3)n2)cc1
InChIInChI=1S/C48H46N4O4S2/c1-33-15-25-41(26-16-33)57(53,54)51-43-29-21-37(47(3,4)5)31-35(43)19-23-39-11-9-13-45(49-39)46-14-10-12-40(50-46)24-20-36-32-38(48(6,7)8)22-30-44(36)52-58(55,56)42-27-17-34(2)18-28-42/h9-18,21-22,25-32,51-52H,1-8H3
InChIKeyACYXHEYTJSSVTL-UHFFFAOYSA-N
MW807.05 g/mol
LogP9.76
Rot. Bonds7

About N-[4-tert-butyl-2-[2-[6-[6-[2-[5-tert-butyl-2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]-2-pyridinyl]-2-pyridinyl]ethynyl]phenyl]-4-methylbenzenesulfonamide

N-[4-tert-butyl-2-[2-[6-[6-[2-[5-tert-butyl-2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]-2-pyridinyl]-2-pyridinyl]ethynyl]phenyl]-4-methylbenzenesulfonamide (PubChem CID 59469562) has the molecular formula C48H46N4O4S2 and a molecular weight of 807.05 g/mol. Its IUPAC name is N-[4-tert-butyl-2-[2-[6-[6-[2-[5-tert-butyl-2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]-2-pyridinyl]-2-pyridinyl]ethynyl]phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-tert-butyl-2-[2-[6-[6-[2-[5-tert-butyl-2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]-2-pyridinyl]-2-pyridinyl]ethynyl]phenyl]-4-methylbenzenesulfonamide
PubChem CID59469562
Molecular FormulaC48H46N4O4S2
Molecular Weight807.05 g/mol
Exact Mass806.30
IUPAC NameN-[4-tert-butyl-2-[2-[6-[6-[2-[5-tert-butyl-2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]-2-pyridinyl]-2-pyridinyl]ethynyl]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(C)(C)C)cc2C#Cc2cccc(-c3cccc(C#Cc4cc(C(C)(C)C)ccc4NS(=O)(=O)c4ccc(C)cc4)n3)n2)cc1
InChIInChI=1S/C48H46N4O4S2/c1-33-15-25-41(26-16-33)57(53,54)51-43-29-21-37(47(3,4)5)31-35(43)19-23-39-11-9-13-45(49-39)46-14-10-12-40(50-46)24-20-36-32-38(48(6,7)8)22-30-44(36)52-58(55,56)42-27-17-34(2)18-28-42/h9-18,21-22,25-32,51-52H,1-8H3
InChIKeyACYXHEYTJSSVTL-UHFFFAOYSA-N
XLogP9.76
TPSA118.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.05
LogP ≤ 59.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-tert-butyl-2-[2-[6-[6-[2-[5-tert-butyl-2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]-2-pyridinyl]-2-pyridinyl]ethynyl]phenyl]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

4-methyl-N-[4-methyl-2-(3-oxoprop-1-ynyl)phenyl]benzenesulfonamide
CID 134866072
3-[5-tert-butyl-2-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid
CID 70278660
N-(2-ethynyl-4-phenylphenyl)-4-methylbenzenesulfonamide
CID 169225924
4-tert-butyl-N-[4-chloro-2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide
CID 24994499
4-methyl-N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]phenyl]benzenesulfonamide
CID 1241617
4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 1010988
N-(4-bromo-2-methylphenyl)-4-tert-butylbenzenesulfonamide
CID 22774646
N-[2-bromo-4-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 68679977
4-tert-butyl-N-(4-chloro-2-methylphenyl)benzenesulfonamide
CID 3644153
4-methyl-N-[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 169371397
N-[2-(3-hydroxyprop-1-ynyl)phenyl]-4-methylbenzenesulfonamide
CID 60813404
N-(5-tert-butyl-1H-pyrazol-3-yl)-4-methylbenzenesulfonamide
CID 3830785

Frequently Asked Questions

What is the IUPAC name of N-[4-tert-butyl-2-[2-[6-[6-[2-[5-tert-butyl-2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]-2-pyridinyl]-2-pyridinyl]ethynyl]phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-tert-butyl-2-[2-[6-[6-[2-[5-tert-butyl-2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]-2-pyridinyl]-2-pyridinyl]ethynyl]phenyl]-4-methylbenzenesulfonamide (CID 59469562) is N-[4-tert-butyl-2-[2-[6-[6-[2-[5-tert-butyl-2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]-2-pyridinyl]-2-pyridinyl]ethynyl]phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-tert-butyl-2-[2-[6-[6-[2-[5-tert-butyl-2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]-2-pyridinyl]-2-pyridinyl]ethynyl]phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-tert-butyl-2-[2-[6-[6-[2-[5-tert-butyl-2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]-2-pyridinyl]-2-pyridinyl]ethynyl]phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(C(C)(C)C)cc2C#Cc2cccc(-c3cccc(C#Cc4cc(C(C)(C)C)ccc4NS(=O)(=O)c4ccc(C)cc4)n3)n2)cc1.
What is the InChIKey of N-[4-tert-butyl-2-[2-[6-[6-[2-[5-tert-butyl-2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]-2-pyridinyl]-2-pyridinyl]ethynyl]phenyl]-4-methylbenzenesulfonamide?
The InChIKey is ACYXHEYTJSSVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46N4O4S2/c1-33-15-25-41(26-16-33)57(53,54)51-43-29-21-37(47(3,4)5)31-35(43)19-23-39-11-9-13-45(49-39)46-14-10-12-40(50-46)24-20-36-32-38(48(6,7)8)22-30-44(36)52-58(55,56)42-27-17-34(2)18-28-42/h9-18,21-22,25-32,51-52H,1-8H3.
What are the key properties of N-[4-tert-butyl-2-[2-[6-[6-[2-[5-tert-butyl-2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]-2-pyridinyl]-2-pyridinyl]ethynyl]phenyl]-4-methylbenzenesulfonamide?
N-[4-tert-butyl-2-[2-[6-[6-[2-[5-tert-butyl-2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]-2-pyridinyl]-2-pyridinyl]ethynyl]phenyl]-4-methylbenzenesulfonamide has a molecular weight of 807.05 g/mol, XLogP of 9.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-tert-butyl-2-[2-[6-[6-[2-[5-tert-butyl-2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]-2-pyridinyl]-2-pyridinyl]ethynyl]phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 59469562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).