3-fluoro-N-[(5S)-5-(methylaminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]benzenesulfonamide

C18H21FN2O2S — CID 68830238

IUPAC3-fluoro-N-[(5S)-5-(methylaminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]benzenesulfonamide
SMILESCNC[C@H]1CCCc2cc(NS(=O)(=O)c3cccc(F)c3)ccc21
InChIInChI=1S/C18H21FN2O2S/c1-20-12-14-5-2-4-13-10-16(8-9-18(13)14)21-24(22,23)17-7-3-6-15(19)11-17/h3,6-11,14,20-21H,2,4-5,12H2,1H3/t14-/m1/s1
InChIKeyDTOJXGJSSIWWTB-CQSZACIVSA-N
MW348.44 g/mol
LogP3.27
Rot. Bonds5

About 3-fluoro-N-[(5S)-5-(methylaminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]benzenesulfonamide

3-fluoro-N-[(5S)-5-(methylaminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]benzenesulfonamide (PubChem CID 68830238) has the molecular formula C18H21FN2O2S and a molecular weight of 348.44 g/mol. Its IUPAC name is 3-fluoro-N-[(5S)-5-(methylaminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[(5S)-5-(methylaminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]benzenesulfonamide
PubChem CID68830238
Molecular FormulaC18H21FN2O2S
Molecular Weight348.44 g/mol
Exact Mass348.13
IUPAC Name3-fluoro-N-[(5S)-5-(methylaminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]benzenesulfonamide
SMILESCNC[C@H]1CCCc2cc(NS(=O)(=O)c3cccc(F)c3)ccc21
InChIInChI=1S/C18H21FN2O2S/c1-20-12-14-5-2-4-13-10-16(8-9-18(13)14)21-24(22,23)17-7-3-6-15(19)11-17/h3,6-11,14,20-21H,2,4-5,12H2,1H3/t14-/m1/s1
InChIKeyDTOJXGJSSIWWTB-CQSZACIVSA-N
XLogP3.27
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(5S)-5-(methylaminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]benzenesulfonamide?
The IUPAC name of 3-fluoro-N-[(5S)-5-(methylaminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]benzenesulfonamide (CID 68830238) is 3-fluoro-N-[(5S)-5-(methylaminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[(5S)-5-(methylaminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[(5S)-5-(methylaminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]benzenesulfonamide is CNC[C@H]1CCCc2cc(NS(=O)(=O)c3cccc(F)c3)ccc21.
What is the InChIKey of 3-fluoro-N-[(5S)-5-(methylaminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]benzenesulfonamide?
The InChIKey is DTOJXGJSSIWWTB-CQSZACIVSA-N. The full InChI is InChI=1S/C18H21FN2O2S/c1-20-12-14-5-2-4-13-10-16(8-9-18(13)14)21-24(22,23)17-7-3-6-15(19)11-17/h3,6-11,14,20-21H,2,4-5,12H2,1H3/t14-/m1/s1.
What are the key properties of 3-fluoro-N-[(5S)-5-(methylaminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]benzenesulfonamide?
3-fluoro-N-[(5S)-5-(methylaminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]benzenesulfonamide has a molecular weight of 348.44 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(5S)-5-(methylaminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]benzenesulfonamide is sourced from PubChem (CID 68830238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).