N-(4-ethynyl-2-fluorophenyl)-6-methoxy-1H-indole-3-sulfonamide

C17H13FN2O3S — CID 135187062

IUPACN-(4-ethynyl-2-fluorophenyl)-6-methoxy-1H-indole-3-sulfonamide
SMILESC#Cc1ccc(NS(=O)(=O)c2c[nH]c3cc(OC)ccc23)c(F)c1
InChIInChI=1S/C17H13FN2O3S/c1-3-11-4-7-15(14(18)8-11)20-24(21,22)17-10-19-16-9-12(23-2)5-6-13(16)17/h1,4-10,19-20H,2H3
InChIKeyCKHMMAHOCHUQQH-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.10
Rot. Bonds4

About N-(4-ethynyl-2-fluorophenyl)-6-methoxy-1H-indole-3-sulfonamide

N-(4-ethynyl-2-fluorophenyl)-6-methoxy-1H-indole-3-sulfonamide (PubChem CID 135187062) has the molecular formula C17H13FN2O3S and a molecular weight of 344.37 g/mol. Its IUPAC name is N-(4-ethynyl-2-fluorophenyl)-6-methoxy-1H-indole-3-sulfonamide.

Molecular Properties

Compound NameN-(4-ethynyl-2-fluorophenyl)-6-methoxy-1H-indole-3-sulfonamide
PubChem CID135187062
Molecular FormulaC17H13FN2O3S
Molecular Weight344.37 g/mol
Exact Mass344.06
IUPAC NameN-(4-ethynyl-2-fluorophenyl)-6-methoxy-1H-indole-3-sulfonamide
SMILESC#Cc1ccc(NS(=O)(=O)c2c[nH]c3cc(OC)ccc23)c(F)c1
InChIInChI=1S/C17H13FN2O3S/c1-3-11-4-7-15(14(18)8-11)20-24(21,22)17-10-19-16-9-12(23-2)5-6-13(16)17/h1,4-10,19-20H,2H3
InChIKeyCKHMMAHOCHUQQH-UHFFFAOYSA-N
XLogP3.10
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-N-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)-1H-indole-3-sulfonamide
CID 135201013
N-(4-cyano-2-fluorophenyl)-6-phenylmethoxy-1H-indole-3-sulfonamide
CID 142393412
6-fluoro-N-(2-fluoro-4-iodophenyl)-1H-indole-3-sulfonamide
CID 142393306
6-fluoro-N-(2,4,5-trifluorophenyl)-1H-indole-3-sulfonamide
CID 135201111
N-(4-ethynylphenyl)-6-methylsulfonyl-1H-indole-3-sulfonamide
CID 135188134
6-bromo-N-(2,4,5-trifluorophenyl)-1H-indole-3-sulfonamide
CID 135201012
N-(4-bromo-2,5-difluorophenyl)-6-chloro-1H-indole-3-sulfonamide
CID 135201048
3-[(4-chloro-2,5-difluorophenyl)methylsulfonyl]-6-methoxy-1H-indole
CID 161138082
(4-bromo-2-fluorophenyl)-[(6-methoxy-1H-indol-3-yl)sulfonyl]azanide
CID 161317838
6-chloro-N-(6-methoxy-1,2-benzoxazol-3-yl)-1H-indole-3-sulfonamide
CID 167940139
6-chloro-N-(6-cyano-2,2-difluoro-1,3-benzodioxol-4-yl)-1H-indole-3-sulfonamide;N-(4-chloro-2,5-difluorophenyl)-2-fluoro-6-methoxy-1H-indole-3-sulfonamide
CID 161149865
6-chloro-N-(4-cyano-2,5-difluorophenyl)-1H-indole-3-sulfonamide
CID 135188166

Frequently Asked Questions

What is the IUPAC name of N-(4-ethynyl-2-fluorophenyl)-6-methoxy-1H-indole-3-sulfonamide?
The IUPAC name of N-(4-ethynyl-2-fluorophenyl)-6-methoxy-1H-indole-3-sulfonamide (CID 135187062) is N-(4-ethynyl-2-fluorophenyl)-6-methoxy-1H-indole-3-sulfonamide.
What is the SMILES notation for N-(4-ethynyl-2-fluorophenyl)-6-methoxy-1H-indole-3-sulfonamide?
The canonical SMILES for N-(4-ethynyl-2-fluorophenyl)-6-methoxy-1H-indole-3-sulfonamide is C#Cc1ccc(NS(=O)(=O)c2c[nH]c3cc(OC)ccc23)c(F)c1.
What is the InChIKey of N-(4-ethynyl-2-fluorophenyl)-6-methoxy-1H-indole-3-sulfonamide?
The InChIKey is CKHMMAHOCHUQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O3S/c1-3-11-4-7-15(14(18)8-11)20-24(21,22)17-10-19-16-9-12(23-2)5-6-13(16)17/h1,4-10,19-20H,2H3.
What are the key properties of N-(4-ethynyl-2-fluorophenyl)-6-methoxy-1H-indole-3-sulfonamide?
N-(4-ethynyl-2-fluorophenyl)-6-methoxy-1H-indole-3-sulfonamide has a molecular weight of 344.37 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethynyl-2-fluorophenyl)-6-methoxy-1H-indole-3-sulfonamide is sourced from PubChem (CID 135187062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).