2-[[2-[benzyl(methyl)amino]-3-(4-fluorophenyl)propyl]-sulfinatoamino]-3-methyl-1-benzothiophene

C26H26FN2O2S2- — CID 67263732

IUPAC2-[[2-[benzyl(methyl)amino]-3-(4-fluorophenyl)propyl]-sulfinatoamino]-3-methyl-1-benzothiophene
SMILESCc1c(N(CC(Cc2ccc(F)cc2)N(C)Cc2ccccc2)S(=O)[O-])sc2ccccc12
InChIInChI=1S/C26H27FN2O2S2/c1-19-24-10-6-7-11-25(24)32-26(19)29(33(30)31)18-23(16-20-12-14-22(27)15-13-20)28(2)17-21-8-4-3-5-9-21/h3-15,23H,16-18H2,1-2H3,(H,30,31)/p-1
InChIKeyCUDFKHLEUAKAJN-UHFFFAOYSA-M
MW481.64 g/mol
LogP5.69
Rot. Bonds9

About 2-[[2-[benzyl(methyl)amino]-3-(4-fluorophenyl)propyl]-sulfinatoamino]-3-methyl-1-benzothiophene

2-[[2-[benzyl(methyl)amino]-3-(4-fluorophenyl)propyl]-sulfinatoamino]-3-methyl-1-benzothiophene (PubChem CID 67263732) has the molecular formula C26H26FN2O2S2- and a molecular weight of 481.64 g/mol. Its IUPAC name is 2-[[2-[benzyl(methyl)amino]-3-(4-fluorophenyl)propyl]-sulfinatoamino]-3-methyl-1-benzothiophene.

Molecular Properties

Compound Name2-[[2-[benzyl(methyl)amino]-3-(4-fluorophenyl)propyl]-sulfinatoamino]-3-methyl-1-benzothiophene
PubChem CID67263732
Molecular FormulaC26H26FN2O2S2-
Molecular Weight481.64 g/mol
Exact Mass481.14
IUPAC Name2-[[2-[benzyl(methyl)amino]-3-(4-fluorophenyl)propyl]-sulfinatoamino]-3-methyl-1-benzothiophene
SMILESCc1c(N(CC(Cc2ccc(F)cc2)N(C)Cc2ccccc2)S(=O)[O-])sc2ccccc12
InChIInChI=1S/C26H27FN2O2S2/c1-19-24-10-6-7-11-25(24)32-26(19)29(33(30)31)18-23(16-20-12-14-22(27)15-13-20)28(2)17-21-8-4-3-5-9-21/h3-15,23H,16-18H2,1-2H3,(H,30,31)/p-1
InChIKeyCUDFKHLEUAKAJN-UHFFFAOYSA-M
XLogP5.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1-benzothiophen-2-yl)-N-[(3,4-difluorophenyl)methyl]benzenesulfonamide
CID 57920413
N-[(3,4-difluorophenyl)methyl]-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide
CID 57920465
N-[3-[(dimethylamino)methyl]-1-benzothiophen-2-yl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]ethanesulfonamide
CID 57920534
N-(1-benzothiophen-2-yl)-N-[(3,4-difluorophenyl)methyl]ethanesulfonamide
CID 57920541
N-(1-benzothiophen-2-yl)-N-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 60144196
N-[(3,4-difluorophenyl)methyl]-N-(3-methyl-1-benzothiophen-2-yl)methanesulfonamide
CID 66906547
N-(1-benzothiophen-2-yl)-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 66906553
N-[(3,4-difluorophenyl)methyl]-2-fluoro-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide
CID 66906667
N-[(3,4-difluorophenyl)methyl]-N-(3-methyl-1-benzothiophen-2-yl)-1-benzothiophene-2-sulfonamide
CID 66906702
N-(cyclopropylmethyl)-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide
CID 66906758
N-(2-cyclopropylethyl)-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide
CID 66906820
N-[(3,4-difluorophenyl)methyl]-3-fluoro-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide
CID 66906827

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[benzyl(methyl)amino]-3-(4-fluorophenyl)propyl]-sulfinatoamino]-3-methyl-1-benzothiophene?
The IUPAC name of 2-[[2-[benzyl(methyl)amino]-3-(4-fluorophenyl)propyl]-sulfinatoamino]-3-methyl-1-benzothiophene (CID 67263732) is 2-[[2-[benzyl(methyl)amino]-3-(4-fluorophenyl)propyl]-sulfinatoamino]-3-methyl-1-benzothiophene.
What is the SMILES notation for 2-[[2-[benzyl(methyl)amino]-3-(4-fluorophenyl)propyl]-sulfinatoamino]-3-methyl-1-benzothiophene?
The canonical SMILES for 2-[[2-[benzyl(methyl)amino]-3-(4-fluorophenyl)propyl]-sulfinatoamino]-3-methyl-1-benzothiophene is Cc1c(N(CC(Cc2ccc(F)cc2)N(C)Cc2ccccc2)S(=O)[O-])sc2ccccc12.
What is the InChIKey of 2-[[2-[benzyl(methyl)amino]-3-(4-fluorophenyl)propyl]-sulfinatoamino]-3-methyl-1-benzothiophene?
The InChIKey is CUDFKHLEUAKAJN-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H27FN2O2S2/c1-19-24-10-6-7-11-25(24)32-26(19)29(33(30)31)18-23(16-20-12-14-22(27)15-13-20)28(2)17-21-8-4-3-5-9-21/h3-15,23H,16-18H2,1-2H3,(H,30,31)/p-1.
What are the key properties of 2-[[2-[benzyl(methyl)amino]-3-(4-fluorophenyl)propyl]-sulfinatoamino]-3-methyl-1-benzothiophene?
2-[[2-[benzyl(methyl)amino]-3-(4-fluorophenyl)propyl]-sulfinatoamino]-3-methyl-1-benzothiophene has a molecular weight of 481.64 g/mol, XLogP of 5.69, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[benzyl(methyl)amino]-3-(4-fluorophenyl)propyl]-sulfinatoamino]-3-methyl-1-benzothiophene is sourced from PubChem (CID 67263732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).