3-[ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]-1-[2-(4-fluorophenyl)ethoxy]propane-1-sulfonamide;hydrochloride

C22H29ClFN3O5S2 — CID 67653585

IUPAC3-[ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]-1-[2-(4-fluorophenyl)ethoxy]propane-1-sulfonamide;hydrochloride
SMILESCCN(CCc1ccc(O)c2[nH]c(=O)sc12)CCC(OCCc1ccc(F)cc1)S(N)(=O)=O.Cl
InChIInChI=1S/C22H28FN3O5S2.ClH/c1-2-26(12-9-16-5-8-18(27)20-21(16)32-22(28)25-20)13-10-19(33(24,29)30)31-14-11-15-3-6-17(23)7-4-15;/h3-8,19,27H,2,9-14H2,1H3,(H,25,28)(H2,24,29,30);1H
InChIKeyMPIVRLQQTVOYMY-UHFFFAOYSA-N
MW534.08 g/mol
LogP2.98
Rot. Bonds12

About 3-[ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]-1-[2-(4-fluorophenyl)ethoxy]propane-1-sulfonamide;hydrochloride

3-[ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]-1-[2-(4-fluorophenyl)ethoxy]propane-1-sulfonamide;hydrochloride (PubChem CID 67653585) has the molecular formula C22H29ClFN3O5S2 and a molecular weight of 534.08 g/mol. Its IUPAC name is 3-[ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]-1-[2-(4-fluorophenyl)ethoxy]propane-1-sulfonamide;hydrochloride.

Molecular Properties

Compound Name3-[ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]-1-[2-(4-fluorophenyl)ethoxy]propane-1-sulfonamide;hydrochloride
PubChem CID67653585
Molecular FormulaC22H29ClFN3O5S2
Molecular Weight534.08 g/mol
Exact Mass533.12
IUPAC Name3-[ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]-1-[2-(4-fluorophenyl)ethoxy]propane-1-sulfonamide;hydrochloride
SMILESCCN(CCc1ccc(O)c2[nH]c(=O)sc12)CCC(OCCc1ccc(F)cc1)S(N)(=O)=O.Cl
InChIInChI=1S/C22H28FN3O5S2.ClH/c1-2-26(12-9-16-5-8-18(27)20-21(16)32-22(28)25-20)13-10-19(33(24,29)30)31-14-11-15-3-6-17(23)7-4-15;/h3-8,19,27H,2,9-14H2,1H3,(H,25,28)(H2,24,29,30);1H
InChIKeyMPIVRLQQTVOYMY-UHFFFAOYSA-N
XLogP2.98
TPSA125.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.08
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]-1-[2-(4-fluorophenyl)ethoxy]propane-1-sulfonamide;hydrochloride?
The IUPAC name of 3-[ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]-1-[2-(4-fluorophenyl)ethoxy]propane-1-sulfonamide;hydrochloride (CID 67653585) is 3-[ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]-1-[2-(4-fluorophenyl)ethoxy]propane-1-sulfonamide;hydrochloride.
What is the SMILES notation for 3-[ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]-1-[2-(4-fluorophenyl)ethoxy]propane-1-sulfonamide;hydrochloride?
The canonical SMILES for 3-[ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]-1-[2-(4-fluorophenyl)ethoxy]propane-1-sulfonamide;hydrochloride is CCN(CCc1ccc(O)c2[nH]c(=O)sc12)CCC(OCCc1ccc(F)cc1)S(N)(=O)=O.Cl.
What is the InChIKey of 3-[ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]-1-[2-(4-fluorophenyl)ethoxy]propane-1-sulfonamide;hydrochloride?
The InChIKey is MPIVRLQQTVOYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O5S2.ClH/c1-2-26(12-9-16-5-8-18(27)20-21(16)32-22(28)25-20)13-10-19(33(24,29)30)31-14-11-15-3-6-17(23)7-4-15;/h3-8,19,27H,2,9-14H2,1H3,(H,25,28)(H2,24,29,30);1H.
What are the key properties of 3-[ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]-1-[2-(4-fluorophenyl)ethoxy]propane-1-sulfonamide;hydrochloride?
3-[ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]-1-[2-(4-fluorophenyl)ethoxy]propane-1-sulfonamide;hydrochloride has a molecular weight of 534.08 g/mol, XLogP of 2.98, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]-1-[2-(4-fluorophenyl)ethoxy]propane-1-sulfonamide;hydrochloride is sourced from PubChem (CID 67653585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).