N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-4-ethoxy-3-fluorobenzenesulfonamide

C21H26FN3O3S — CID 71780339

IUPACN-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-4-ethoxy-3-fluorobenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCC(c2cn(C)c3ccccc23)N(C)C)cc1F
InChIInChI=1S/C21H26FN3O3S/c1-5-28-21-11-10-15(12-18(21)22)29(26,27)23-13-20(24(2)3)17-14-25(4)19-9-7-6-8-16(17)19/h6-12,14,20,23H,5,13H2,1-4H3
InChIKeyVWXAQFPUZMPXDQ-UHFFFAOYSA-N
MW419.52 g/mol
LogP3.30
Rot. Bonds8

About N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-4-ethoxy-3-fluorobenzenesulfonamide

N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-4-ethoxy-3-fluorobenzenesulfonamide (PubChem CID 71780339) has the molecular formula C21H26FN3O3S and a molecular weight of 419.52 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-4-ethoxy-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-4-ethoxy-3-fluorobenzenesulfonamide
PubChem CID71780339
Molecular FormulaC21H26FN3O3S
Molecular Weight419.52 g/mol
Exact Mass419.17
IUPAC NameN-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-4-ethoxy-3-fluorobenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCC(c2cn(C)c3ccccc23)N(C)C)cc1F
InChIInChI=1S/C21H26FN3O3S/c1-5-28-21-11-10-15(12-18(21)22)29(26,27)23-13-20(24(2)3)17-14-25(4)19-9-7-6-8-16(17)19/h6-12,14,20,23H,5,13H2,1-4H3
InChIKeyVWXAQFPUZMPXDQ-UHFFFAOYSA-N
XLogP3.30
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-3-fluorobenzenesulfonamide
CID 90490875
N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-4-methoxybenzenesulfonamide
CID 90490882
methyl 4-[[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]sulfamoyl]benzoate
CID 71796934
N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-4-methoxy-2-methylbenzenesulfonamide
CID 90490899
N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-1-(4-fluorophenyl)methanesulfonamide
CID 90490886
N-[2-(1-methylindol-3-yl)-2-[methyl(propyl)amino]ethyl]-1H-indole-6-sulfonamide
CID 170274125
N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-ethoxy-3-fluorobenzenesulfonamide
CID 100726022
4-ethoxy-3-fluoro-N-[2-(2-fluorophenyl)ethyl]benzenesulfonamide
CID 110758068
2-ethoxy-N-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-5-methylbenzenesulfonamide
CID 90535196
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
3-chloro-N-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]benzenesulfonamide
CID 90535166

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-4-ethoxy-3-fluorobenzenesulfonamide?
The IUPAC name of N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-4-ethoxy-3-fluorobenzenesulfonamide (CID 71780339) is N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-4-ethoxy-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-4-ethoxy-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-4-ethoxy-3-fluorobenzenesulfonamide is CCOc1ccc(S(=O)(=O)NCC(c2cn(C)c3ccccc23)N(C)C)cc1F.
What is the InChIKey of N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-4-ethoxy-3-fluorobenzenesulfonamide?
The InChIKey is VWXAQFPUZMPXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3S/c1-5-28-21-11-10-15(12-18(21)22)29(26,27)23-13-20(24(2)3)17-14-25(4)19-9-7-6-8-16(17)19/h6-12,14,20,23H,5,13H2,1-4H3.
What are the key properties of N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-4-ethoxy-3-fluorobenzenesulfonamide?
N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-4-ethoxy-3-fluorobenzenesulfonamide has a molecular weight of 419.52 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-4-ethoxy-3-fluorobenzenesulfonamide is sourced from PubChem (CID 71780339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).