5-[2-[(4-methylphenyl)sulfonylamino]phenyl]pent-4-ynyl 4-methylbenzenesulfonate

C25H25NO5S2 — CID 11352175

IUPAC5-[2-[(4-methylphenyl)sulfonylamino]phenyl]pent-4-ynyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2C#CCCCOS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H25NO5S2/c1-20-11-15-23(16-12-20)32(27,28)26-25-10-6-5-9-22(25)8-4-3-7-19-31-33(29,30)24-17-13-21(2)14-18-24/h5-6,9-18,26H,3,7,19H2,1-2H3
InChIKeyWRHLMBWLCZLEIO-UHFFFAOYSA-N
MW483.61 g/mol
LogP4.64
Rot. Bonds8

About 5-[2-[(4-methylphenyl)sulfonylamino]phenyl]pent-4-ynyl 4-methylbenzenesulfonate

5-[2-[(4-methylphenyl)sulfonylamino]phenyl]pent-4-ynyl 4-methylbenzenesulfonate (PubChem CID 11352175) has the molecular formula C25H25NO5S2 and a molecular weight of 483.61 g/mol. Its IUPAC name is 5-[2-[(4-methylphenyl)sulfonylamino]phenyl]pent-4-ynyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name5-[2-[(4-methylphenyl)sulfonylamino]phenyl]pent-4-ynyl 4-methylbenzenesulfonate
PubChem CID11352175
Molecular FormulaC25H25NO5S2
Molecular Weight483.61 g/mol
Exact Mass483.12
IUPAC Name5-[2-[(4-methylphenyl)sulfonylamino]phenyl]pent-4-ynyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2C#CCCCOS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H25NO5S2/c1-20-11-15-23(16-12-20)32(27,28)26-25-10-6-5-9-22(25)8-4-3-7-19-31-33(29,30)24-17-13-21(2)14-18-24/h5-6,9-18,26H,3,7,19H2,1-2H3
InChIKeyWRHLMBWLCZLEIO-UHFFFAOYSA-N
XLogP4.64
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3-hydroxyprop-1-ynyl)phenyl]-4-methylbenzenesulfonamide
CID 60813404
N-[2-[2-(2-azidophenyl)ethynyl]phenyl]-4-methylbenzenesulfonamide
CID 132505957
4-(4-methylphenyl)but-3-ynyl 4-methylbenzenesulfonate
CID 13204855
(6-hydroxy-7-methyloct-4-ynyl) 4-methylbenzenesulfonate
CID 15890275
methyl 4-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]benzoate
CID 150173171
methyl 7-(4-methylphenyl)sulfonyloxyhept-2-ynoate
CID 122647666
4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 1010988
oct-7-ynyl 4-methylbenzenesulfonate
CID 10779145
3-iodopropyl 4-methylbenzenesulfonate
CID 15153847
3-pyridin-1-ium-1-ylpropyl 4-methylbenzenesulfonate
CID 88637088
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
N-[2-(2-hydroxyethoxy)phenyl]-4-methylbenzenesulfonamide
CID 169372164

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4-methylphenyl)sulfonylamino]phenyl]pent-4-ynyl 4-methylbenzenesulfonate?
The IUPAC name of 5-[2-[(4-methylphenyl)sulfonylamino]phenyl]pent-4-ynyl 4-methylbenzenesulfonate (CID 11352175) is 5-[2-[(4-methylphenyl)sulfonylamino]phenyl]pent-4-ynyl 4-methylbenzenesulfonate.
What is the SMILES notation for 5-[2-[(4-methylphenyl)sulfonylamino]phenyl]pent-4-ynyl 4-methylbenzenesulfonate?
The canonical SMILES for 5-[2-[(4-methylphenyl)sulfonylamino]phenyl]pent-4-ynyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Nc2ccccc2C#CCCCOS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 5-[2-[(4-methylphenyl)sulfonylamino]phenyl]pent-4-ynyl 4-methylbenzenesulfonate?
The InChIKey is WRHLMBWLCZLEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO5S2/c1-20-11-15-23(16-12-20)32(27,28)26-25-10-6-5-9-22(25)8-4-3-7-19-31-33(29,30)24-17-13-21(2)14-18-24/h5-6,9-18,26H,3,7,19H2,1-2H3.
What are the key properties of 5-[2-[(4-methylphenyl)sulfonylamino]phenyl]pent-4-ynyl 4-methylbenzenesulfonate?
5-[2-[(4-methylphenyl)sulfonylamino]phenyl]pent-4-ynyl 4-methylbenzenesulfonate has a molecular weight of 483.61 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4-methylphenyl)sulfonylamino]phenyl]pent-4-ynyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11352175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).