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

C21H24FNO5S3 — CID 58713296

IUPAC2-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethyl 4-methylbenzenesulfonate
SMILESCCCN(CCOS(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1sc2ccc(F)cc2c1C
InChIInChI=1S/C21H24FNO5S3/c1-4-11-23(12-13-28-31(26,27)18-8-5-15(2)6-9-18)30(24,25)21-16(3)19-14-17(22)7-10-20(19)29-21/h5-10,14H,4,11-13H2,1-3H3
InChIKeyNPDHUNDUGFNMEC-UHFFFAOYSA-N
MW485.62 g/mol
LogP4.46
Rot. Bonds9

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

2-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethyl 4-methylbenzenesulfonate (PubChem CID 58713296) has the molecular formula C21H24FNO5S3 and a molecular weight of 485.62 g/mol. Its IUPAC name is 2-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethyl 4-methylbenzenesulfonate
PubChem CID58713296
Molecular FormulaC21H24FNO5S3
Molecular Weight485.62 g/mol
Exact Mass485.08
IUPAC Name2-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethyl 4-methylbenzenesulfonate
SMILESCCCN(CCOS(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1sc2ccc(F)cc2c1C
InChIInChI=1S/C21H24FNO5S3/c1-4-11-23(12-13-28-31(26,27)18-8-5-15(2)6-9-18)30(24,25)21-16(3)19-14-17(22)7-10-20(19)29-21/h5-10,14H,4,11-13H2,1-3H3
InChIKeyNPDHUNDUGFNMEC-UHFFFAOYSA-N
XLogP4.46
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.62
LogP ≤ 54.46
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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Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethyl 4-methylbenzenesulfonate (CID 58713296) is 2-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethyl 4-methylbenzenesulfonate is CCCN(CCOS(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1sc2ccc(F)cc2c1C.
What is the InChIKey of 2-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethyl 4-methylbenzenesulfonate?
The InChIKey is NPDHUNDUGFNMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO5S3/c1-4-11-23(12-13-28-31(26,27)18-8-5-15(2)6-9-18)30(24,25)21-16(3)19-14-17(22)7-10-20(19)29-21/h5-10,14H,4,11-13H2,1-3H3.
What are the key properties of 2-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethyl 4-methylbenzenesulfonate?
2-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethyl 4-methylbenzenesulfonate has a molecular weight of 485.62 g/mol, XLogP of 4.46, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 58713296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).