N-[4-hydroxy-4-(1-methylindol-3-yl)but-2-ynyl]-4-methylbenzenesulfonamide

C20H20N2O3S — CID 46914951

IUPACN-[4-hydroxy-4-(1-methylindol-3-yl)but-2-ynyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC#CC(O)c2cn(C)c3ccccc23)cc1
InChIInChI=1S/C20H20N2O3S/c1-15-9-11-16(12-10-15)26(24,25)21-13-5-8-20(23)18-14-22(2)19-7-4-3-6-17(18)19/h3-4,6-7,9-12,14,20-21,23H,13H2,1-2H3
InChIKeyVARAOQKQIALWPH-UHFFFAOYSA-N
MW368.46 g/mol
LogP2.50
Rot. Bonds4

About N-[4-hydroxy-4-(1-methylindol-3-yl)but-2-ynyl]-4-methylbenzenesulfonamide

N-[4-hydroxy-4-(1-methylindol-3-yl)but-2-ynyl]-4-methylbenzenesulfonamide (PubChem CID 46914951) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is N-[4-hydroxy-4-(1-methylindol-3-yl)but-2-ynyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-hydroxy-4-(1-methylindol-3-yl)but-2-ynyl]-4-methylbenzenesulfonamide
PubChem CID46914951
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC NameN-[4-hydroxy-4-(1-methylindol-3-yl)but-2-ynyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC#CC(O)c2cn(C)c3ccccc23)cc1
InChIInChI=1S/C20H20N2O3S/c1-15-9-11-16(12-10-15)26(24,25)21-13-5-8-20(23)18-14-22(2)19-7-4-3-6-17(18)19/h3-4,6-7,9-12,14,20-21,23H,13H2,1-2H3
InChIKeyVARAOQKQIALWPH-UHFFFAOYSA-N
XLogP2.50
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-hydroxy-4-(4-methylphenyl)but-2-ynyl]-4-methylbenzenesulfonamide
CID 46854177
N-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-3-methylbenzenesulfonamide
CID 90535146
3,5-difluoro-N-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]benzenesulfonamide
CID 90535169
N-[(2R)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 97414114
methyl 4-[[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]sulfamoyl]benzoate
CID 71796934
N-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-2,4-dimethylbenzenesulfonamide
CID 90535155
N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-4-methoxybenzenesulfonamide
CID 90490882
N-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-2-methoxy-5-methylbenzenesulfonamide
CID 90535181
N-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-3-methoxybenzenesulfonamide
CID 90535159
3-chloro-N-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]benzenesulfonamide
CID 90535166
tert-butyl 3-[3-[(4-methylphenyl)sulfonylamino]prop-1-ynyl]indole-1-carboxylate
CID 11281702
methyl (4S)-4-(1-methylindol-3-yl)-4-(4-methylphenyl)-2-oxobutanoate
CID 101458793

Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-4-(1-methylindol-3-yl)but-2-ynyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-hydroxy-4-(1-methylindol-3-yl)but-2-ynyl]-4-methylbenzenesulfonamide (CID 46914951) is N-[4-hydroxy-4-(1-methylindol-3-yl)but-2-ynyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-hydroxy-4-(1-methylindol-3-yl)but-2-ynyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-hydroxy-4-(1-methylindol-3-yl)but-2-ynyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC#CC(O)c2cn(C)c3ccccc23)cc1.
What is the InChIKey of N-[4-hydroxy-4-(1-methylindol-3-yl)but-2-ynyl]-4-methylbenzenesulfonamide?
The InChIKey is VARAOQKQIALWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-15-9-11-16(12-10-15)26(24,25)21-13-5-8-20(23)18-14-22(2)19-7-4-3-6-17(18)19/h3-4,6-7,9-12,14,20-21,23H,13H2,1-2H3.
What are the key properties of N-[4-hydroxy-4-(1-methylindol-3-yl)but-2-ynyl]-4-methylbenzenesulfonamide?
N-[4-hydroxy-4-(1-methylindol-3-yl)but-2-ynyl]-4-methylbenzenesulfonamide has a molecular weight of 368.46 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-4-(1-methylindol-3-yl)but-2-ynyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 46914951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).