N-[2-[3-[4-(aminomethyl)-3-fluorophenyl]propyl-methylamino]ethyl]-1-benzothiophene-2-sulfonamide

C21H26FN3O2S2 — CID 59988324

IUPACN-[2-[3-[4-(aminomethyl)-3-fluorophenyl]propyl-methylamino]ethyl]-1-benzothiophene-2-sulfonamide
SMILESCN(CCCc1ccc(CN)c(F)c1)CCNS(=O)(=O)c1cc2ccccc2s1
InChIInChI=1S/C21H26FN3O2S2/c1-25(11-4-5-16-8-9-18(15-23)19(22)13-16)12-10-24-29(26,27)21-14-17-6-2-3-7-20(17)28-21/h2-3,6-9,13-14,24H,4-5,10-12,15,23H2,1H3
InChIKeyWRXFZOKFTRIADF-UHFFFAOYSA-N
MW435.59 g/mol
LogP3.34
Rot. Bonds10

About N-[2-[3-[4-(aminomethyl)-3-fluorophenyl]propyl-methylamino]ethyl]-1-benzothiophene-2-sulfonamide

N-[2-[3-[4-(aminomethyl)-3-fluorophenyl]propyl-methylamino]ethyl]-1-benzothiophene-2-sulfonamide (PubChem CID 59988324) has the molecular formula C21H26FN3O2S2 and a molecular weight of 435.59 g/mol. Its IUPAC name is N-[2-[3-[4-(aminomethyl)-3-fluorophenyl]propyl-methylamino]ethyl]-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[3-[4-(aminomethyl)-3-fluorophenyl]propyl-methylamino]ethyl]-1-benzothiophene-2-sulfonamide
PubChem CID59988324
Molecular FormulaC21H26FN3O2S2
Molecular Weight435.59 g/mol
Exact Mass435.15
IUPAC NameN-[2-[3-[4-(aminomethyl)-3-fluorophenyl]propyl-methylamino]ethyl]-1-benzothiophene-2-sulfonamide
SMILESCN(CCCc1ccc(CN)c(F)c1)CCNS(=O)(=O)c1cc2ccccc2s1
InChIInChI=1S/C21H26FN3O2S2/c1-25(11-4-5-16-8-9-18(15-23)19(22)13-16)12-10-24-29(26,27)21-14-17-6-2-3-7-20(17)28-21/h2-3,6-9,13-14,24H,4-5,10-12,15,23H2,1H3
InChIKeyWRXFZOKFTRIADF-UHFFFAOYSA-N
XLogP3.34
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[[2-fluoro-4-[3-[methyl-[2-(naphthalen-2-ylsulfonylamino)ethyl]amino]propyl]phenyl]methyl]carbamate
CID 59988346
N-[[2-fluoro-4-[3-[methyl-[2-(naphthalen-2-ylsulfonylamino)ethyl]amino]propyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide
CID 87982778
N-[2-[3-[6-(aminomethyl)-3-pyridinyl]propyl-methylamino]ethyl]-1-methylnaphthalene-2-sulfonamide
CID 142209825
N-(3-aminopropyl)-5-chloro-1-benzothiophene-2-sulfonamide;hydrochloride
CID 119962251
3-[4-(aminomethyl)-3-fluorophenyl]propan-1-amine;dihydrochloride
CID 22743258
tert-butyl N-[[4-[3-[2-[(3-bromo-1-benzothiophen-2-yl)sulfonylamino]ethyl-methylamino]propyl]phenyl]methyl]carbamate
CID 59988277
N-[2-(1-benzothiophen-2-ylsulfonylamino)-4-bromophenyl]-1-benzothiophene-2-sulfonamide
CID 11505180
1-[2-(aminomethyl)phenyl]-N-[2-[ethyl(methyl)amino]ethyl]methanesulfonamide
CID 62641813
4-(aminomethyl)-3-fluoro-N,N-dimethylaniline
CID 83383786
N'-[2-(3,4-difluorophenyl)ethyl]-N'-methylpropane-1,3-diamine
CID 115197450
5-bromo-N-[2-(4-fluorophenyl)ethyl]-4-methylthiophene-2-sulfonamide
CID 79994940
5-(aminomethyl)-2-bromo-N-[2-(2-methylphenyl)ethyl]thiophene-3-sulfonamide
CID 106070776

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[4-(aminomethyl)-3-fluorophenyl]propyl-methylamino]ethyl]-1-benzothiophene-2-sulfonamide?
The IUPAC name of N-[2-[3-[4-(aminomethyl)-3-fluorophenyl]propyl-methylamino]ethyl]-1-benzothiophene-2-sulfonamide (CID 59988324) is N-[2-[3-[4-(aminomethyl)-3-fluorophenyl]propyl-methylamino]ethyl]-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for N-[2-[3-[4-(aminomethyl)-3-fluorophenyl]propyl-methylamino]ethyl]-1-benzothiophene-2-sulfonamide?
The canonical SMILES for N-[2-[3-[4-(aminomethyl)-3-fluorophenyl]propyl-methylamino]ethyl]-1-benzothiophene-2-sulfonamide is CN(CCCc1ccc(CN)c(F)c1)CCNS(=O)(=O)c1cc2ccccc2s1.
What is the InChIKey of N-[2-[3-[4-(aminomethyl)-3-fluorophenyl]propyl-methylamino]ethyl]-1-benzothiophene-2-sulfonamide?
The InChIKey is WRXFZOKFTRIADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2S2/c1-25(11-4-5-16-8-9-18(15-23)19(22)13-16)12-10-24-29(26,27)21-14-17-6-2-3-7-20(17)28-21/h2-3,6-9,13-14,24H,4-5,10-12,15,23H2,1H3.
What are the key properties of N-[2-[3-[4-(aminomethyl)-3-fluorophenyl]propyl-methylamino]ethyl]-1-benzothiophene-2-sulfonamide?
N-[2-[3-[4-(aminomethyl)-3-fluorophenyl]propyl-methylamino]ethyl]-1-benzothiophene-2-sulfonamide has a molecular weight of 435.59 g/mol, XLogP of 3.34, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[4-(aminomethyl)-3-fluorophenyl]propyl-methylamino]ethyl]-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 59988324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).