N-[3-(aminomethyl)phenyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide

C16H15FN2O2S2 — CID 155568250

IUPACN-[3-(aminomethyl)phenyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)Nc2cccc(CN)c2)sc2ccc(F)cc12
InChIInChI=1S/C16H15FN2O2S2/c1-10-14-8-12(17)5-6-15(14)22-16(10)23(20,21)19-13-4-2-3-11(7-13)9-18/h2-8,19H,9,18H2,1H3
InChIKeyOBQFFHVRBSBXRS-UHFFFAOYSA-N
MW350.44 g/mol
LogP3.61
Rot. Bonds4

About N-[3-(aminomethyl)phenyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide

N-[3-(aminomethyl)phenyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide (PubChem CID 155568250) has the molecular formula C16H15FN2O2S2 and a molecular weight of 350.44 g/mol. Its IUPAC name is N-[3-(aminomethyl)phenyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)phenyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide
PubChem CID155568250
Molecular FormulaC16H15FN2O2S2
Molecular Weight350.44 g/mol
Exact Mass350.06
IUPAC NameN-[3-(aminomethyl)phenyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)Nc2cccc(CN)c2)sc2ccc(F)cc12
InChIInChI=1S/C16H15FN2O2S2/c1-10-14-8-12(17)5-6-15(14)22-16(10)23(20,21)19-13-4-2-3-11(7-13)9-18/h2-8,19H,9,18H2,1H3
InChIKeyOBQFFHVRBSBXRS-UHFFFAOYSA-N
XLogP3.61
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)phenyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide?
The IUPAC name of N-[3-(aminomethyl)phenyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide (CID 155568250) is N-[3-(aminomethyl)phenyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for N-[3-(aminomethyl)phenyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide?
The canonical SMILES for N-[3-(aminomethyl)phenyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide is Cc1c(S(=O)(=O)Nc2cccc(CN)c2)sc2ccc(F)cc12.
What is the InChIKey of N-[3-(aminomethyl)phenyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide?
The InChIKey is OBQFFHVRBSBXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O2S2/c1-10-14-8-12(17)5-6-15(14)22-16(10)23(20,21)19-13-4-2-3-11(7-13)9-18/h2-8,19H,9,18H2,1H3.
What are the key properties of N-[3-(aminomethyl)phenyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide?
N-[3-(aminomethyl)phenyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide has a molecular weight of 350.44 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)phenyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 155568250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).