1-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]butan-2-yl 4-methylbenzenesulfonate

C23H28FNO5S3 — CID 58712930

IUPAC1-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]butan-2-yl 4-methylbenzenesulfonate
SMILESCCCN(CC(CC)OS(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1sc2ccc(F)cc2c1C
InChIInChI=1S/C23H28FNO5S3/c1-5-13-25(15-19(6-2)30-33(28,29)20-10-7-16(3)8-11-20)32(26,27)23-17(4)21-14-18(24)9-12-22(21)31-23/h7-12,14,19H,5-6,13,15H2,1-4H3
InChIKeySQKUJGRUIYOBPG-UHFFFAOYSA-N
MW513.68 g/mol
LogP5.24
Rot. Bonds10

About 1-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]butan-2-yl 4-methylbenzenesulfonate

1-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]butan-2-yl 4-methylbenzenesulfonate (PubChem CID 58712930) has the molecular formula C23H28FNO5S3 and a molecular weight of 513.68 g/mol. Its IUPAC name is 1-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]butan-2-yl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]butan-2-yl 4-methylbenzenesulfonate
PubChem CID58712930
Molecular FormulaC23H28FNO5S3
Molecular Weight513.68 g/mol
Exact Mass513.11
IUPAC Name1-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]butan-2-yl 4-methylbenzenesulfonate
SMILESCCCN(CC(CC)OS(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1sc2ccc(F)cc2c1C
InChIInChI=1S/C23H28FNO5S3/c1-5-13-25(15-19(6-2)30-33(28,29)20-10-7-16(3)8-11-20)32(26,27)23-17(4)21-14-18(24)9-12-22(21)31-23/h7-12,14,19H,5-6,13,15H2,1-4H3
InChIKeySQKUJGRUIYOBPG-UHFFFAOYSA-N
XLogP5.24
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.68
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-N-(2-hydroxypropyl)-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide
CID 58713150
5-fluoro-N-(2-hydroxybutyl)-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide
CID 58713157
[(2S)-1-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl] methanesulfonate
CID 58713217
1-[(5-Fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yl 4-methylbenzenesulfonate
CID 58713278
2-[(5-Fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethyl 4-methylbenzenesulfonate
CID 58713296
N-[(2S)-2-hydroxypropyl]-3-methyl-N-propyl-5-(trifluoromethyl)-1-benzothiophene-2-sulfonamide
CID 58713403
5-fluoro-3-methyl-N-[2-(4-methylphenyl)sulfanyloxypropyl]-N-propyl-1-benzothiophene-2-sulfonamide
CID 70923268
[(2S)-1-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl] methanesulfinate
CID 71146193
1-[[3-Methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl methanesulfonate
CID 72399412
[(2S)-1-[[3-methyl-5-(1,1,2-trifluoroethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl] methanesulfonate
CID 87559378
[(2S)-1-[[3-methyl-5-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl] methanesulfonate
CID 87559379
1-[[3-Methyl-5-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl methanesulfonate
CID 87559380

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]butan-2-yl 4-methylbenzenesulfonate?
The IUPAC name of 1-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]butan-2-yl 4-methylbenzenesulfonate (CID 58712930) is 1-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]butan-2-yl 4-methylbenzenesulfonate.
What is the SMILES notation for 1-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]butan-2-yl 4-methylbenzenesulfonate?
The canonical SMILES for 1-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]butan-2-yl 4-methylbenzenesulfonate is CCCN(CC(CC)OS(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1sc2ccc(F)cc2c1C.
What is the InChIKey of 1-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]butan-2-yl 4-methylbenzenesulfonate?
The InChIKey is SQKUJGRUIYOBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO5S3/c1-5-13-25(15-19(6-2)30-33(28,29)20-10-7-16(3)8-11-20)32(26,27)23-17(4)21-14-18(24)9-12-22(21)31-23/h7-12,14,19H,5-6,13,15H2,1-4H3.
What are the key properties of 1-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]butan-2-yl 4-methylbenzenesulfonate?
1-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]butan-2-yl 4-methylbenzenesulfonate has a molecular weight of 513.68 g/mol, XLogP of 5.24, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]butan-2-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 58712930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).