(2S)-N-[(5-fluoro-1-benzothiophen-2-yl)methyl]-2-methoxypropane-1-sulfonamide

C13H16FNO3S2 — CID 99803414

IUPAC(2S)-N-[(5-fluoro-1-benzothiophen-2-yl)methyl]-2-methoxypropane-1-sulfonamide
SMILESCO[C@@H](C)CS(=O)(=O)NCc1cc2cc(F)ccc2s1
InChIInChI=1S/C13H16FNO3S2/c1-9(18-2)8-20(16,17)15-7-12-6-10-5-11(14)3-4-13(10)19-12/h3-6,9,15H,7-8H2,1-2H3/t9-/m0/s1
InChIKeyDRBIVTCWFZKQPM-VIFPVBQESA-N
MW317.41 g/mol
LogP2.49
Rot. Bonds6

About (2S)-N-[(5-fluoro-1-benzothiophen-2-yl)methyl]-2-methoxypropane-1-sulfonamide

(2S)-N-[(5-fluoro-1-benzothiophen-2-yl)methyl]-2-methoxypropane-1-sulfonamide (PubChem CID 99803414) has the molecular formula C13H16FNO3S2 and a molecular weight of 317.41 g/mol. Its IUPAC name is (2S)-N-[(5-fluoro-1-benzothiophen-2-yl)methyl]-2-methoxypropane-1-sulfonamide.

Molecular Properties

Compound Name(2S)-N-[(5-fluoro-1-benzothiophen-2-yl)methyl]-2-methoxypropane-1-sulfonamide
PubChem CID99803414
Molecular FormulaC13H16FNO3S2
Molecular Weight317.41 g/mol
Exact Mass317.06
IUPAC Name(2S)-N-[(5-fluoro-1-benzothiophen-2-yl)methyl]-2-methoxypropane-1-sulfonamide
SMILESCO[C@@H](C)CS(=O)(=O)NCc1cc2cc(F)ccc2s1
InChIInChI=1S/C13H16FNO3S2/c1-9(18-2)8-20(16,17)15-7-12-6-10-5-11(14)3-4-13(10)19-12/h3-6,9,15H,7-8H2,1-2H3/t9-/m0/s1
InChIKeyDRBIVTCWFZKQPM-VIFPVBQESA-N
XLogP2.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(5-fluoro-1-benzothiophen-2-yl)methyl]-2-methoxypropane-1-sulfonamide?
The IUPAC name of (2S)-N-[(5-fluoro-1-benzothiophen-2-yl)methyl]-2-methoxypropane-1-sulfonamide (CID 99803414) is (2S)-N-[(5-fluoro-1-benzothiophen-2-yl)methyl]-2-methoxypropane-1-sulfonamide.
What is the SMILES notation for (2S)-N-[(5-fluoro-1-benzothiophen-2-yl)methyl]-2-methoxypropane-1-sulfonamide?
The canonical SMILES for (2S)-N-[(5-fluoro-1-benzothiophen-2-yl)methyl]-2-methoxypropane-1-sulfonamide is CO[C@@H](C)CS(=O)(=O)NCc1cc2cc(F)ccc2s1.
What is the InChIKey of (2S)-N-[(5-fluoro-1-benzothiophen-2-yl)methyl]-2-methoxypropane-1-sulfonamide?
The InChIKey is DRBIVTCWFZKQPM-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16FNO3S2/c1-9(18-2)8-20(16,17)15-7-12-6-10-5-11(14)3-4-13(10)19-12/h3-6,9,15H,7-8H2,1-2H3/t9-/m0/s1.
What are the key properties of (2S)-N-[(5-fluoro-1-benzothiophen-2-yl)methyl]-2-methoxypropane-1-sulfonamide?
(2S)-N-[(5-fluoro-1-benzothiophen-2-yl)methyl]-2-methoxypropane-1-sulfonamide has a molecular weight of 317.41 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(5-fluoro-1-benzothiophen-2-yl)methyl]-2-methoxypropane-1-sulfonamide is sourced from PubChem (CID 99803414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).