N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-2,4-dimethoxybenzenesulfonamide

C19H21FN2O4S — CID 113085965

IUPACN-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-2,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCc2c(C)[nH]c3ccc(F)cc23)c(OC)c1
InChIInChI=1S/C19H21FN2O4S/c1-12-15(16-10-13(20)4-6-17(16)22-12)8-9-21-27(23,24)19-7-5-14(25-2)11-18(19)26-3/h4-7,10-11,21-22H,8-9H2,1-3H3
InChIKeyXAKXEIRLDCKWRI-UHFFFAOYSA-N
MW392.45 g/mol
LogP3.15
Rot. Bonds7

About N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-2,4-dimethoxybenzenesulfonamide

N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-2,4-dimethoxybenzenesulfonamide (PubChem CID 113085965) has the molecular formula C19H21FN2O4S and a molecular weight of 392.45 g/mol. Its IUPAC name is N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-2,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-2,4-dimethoxybenzenesulfonamide
PubChem CID113085965
Molecular FormulaC19H21FN2O4S
Molecular Weight392.45 g/mol
Exact Mass392.12
IUPAC NameN-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-2,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCc2c(C)[nH]c3ccc(F)cc23)c(OC)c1
InChIInChI=1S/C19H21FN2O4S/c1-12-15(16-10-13(20)4-6-17(16)22-12)8-9-21-27(23,24)19-7-5-14(25-2)11-18(19)26-3/h4-7,10-11,21-22H,8-9H2,1-3H3
InChIKeyXAKXEIRLDCKWRI-UHFFFAOYSA-N
XLogP3.15
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2,4-dimethoxy-N-[2-(2-methyl-1H-indol-3-yl)ethyl]benzenesulfonamide
CID 113085538
2,5-dimethoxy-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]benzenesulfonamide
CID 3419914
2,5-dimethoxy-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-4-methylbenzenesulfonamide
CID 15944031
4-ethoxy-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]benzenesulfonamide
CID 3964819
4-chloro-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-methylbenzenesulfonamide
CID 113086165
2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[(2-methoxyphenyl)methyl]ethanamine
CID 45497558
N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-2,4-dimethylbenzenesulfonamide
CID 113086252
4-chloro-3-ethoxy-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]benzenesulfonamide
CID 2239852
N-[2-[5-[chloro(difluoro)methoxy]-2-methyl-1H-indol-3-yl]ethyl]-2-methoxy-5-propan-2-ylbenzenesulfonamide
CID 2209378
N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]prop-2-ene-1-sulfonamide
CID 91956047
N-[2-(2,5-difluorophenyl)ethyl]-4-methoxy-2-methylbenzenesulfonamide
CID 110788206
N-[(2,4-difluorophenyl)methyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanamine;oxalic acid
CID 90485315

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-2,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-2,4-dimethoxybenzenesulfonamide (CID 113085965) is N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-2,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-2,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-2,4-dimethoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCCc2c(C)[nH]c3ccc(F)cc23)c(OC)c1.
What is the InChIKey of N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-2,4-dimethoxybenzenesulfonamide?
The InChIKey is XAKXEIRLDCKWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O4S/c1-12-15(16-10-13(20)4-6-17(16)22-12)8-9-21-27(23,24)19-7-5-14(25-2)11-18(19)26-3/h4-7,10-11,21-22H,8-9H2,1-3H3.
What are the key properties of N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-2,4-dimethoxybenzenesulfonamide?
N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-2,4-dimethoxybenzenesulfonamide has a molecular weight of 392.45 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-2,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 113085965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).