N-[2-[ethyl-[4-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]ethyl]-4-methoxy-N-methylbenzenesulfonamide

C22H26FN3O3S2 — CID 70861361

IUPACN-[2-[ethyl-[4-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]ethyl]-4-methoxy-N-methylbenzenesulfonamide
SMILESCCN(CCN(C)S(=O)(=O)c1ccc(OC)cc1)c1nc(Cc2cccc(F)c2)cs1
InChIInChI=1S/C22H26FN3O3S2/c1-4-26(22-24-19(16-30-22)15-17-6-5-7-18(23)14-17)13-12-25(2)31(27,28)21-10-8-20(29-3)9-11-21/h5-11,14,16H,4,12-13,15H2,1-3H3
InChIKeyASQIPZYKFMQBQA-UHFFFAOYSA-N
MW463.60 g/mol
LogP4.03
Rot. Bonds10

About N-[2-[ethyl-[4-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]ethyl]-4-methoxy-N-methylbenzenesulfonamide

N-[2-[ethyl-[4-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]ethyl]-4-methoxy-N-methylbenzenesulfonamide (PubChem CID 70861361) has the molecular formula C22H26FN3O3S2 and a molecular weight of 463.60 g/mol. Its IUPAC name is N-[2-[ethyl-[4-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]ethyl]-4-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[ethyl-[4-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]ethyl]-4-methoxy-N-methylbenzenesulfonamide
PubChem CID70861361
Molecular FormulaC22H26FN3O3S2
Molecular Weight463.60 g/mol
Exact Mass463.14
IUPAC NameN-[2-[ethyl-[4-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]ethyl]-4-methoxy-N-methylbenzenesulfonamide
SMILESCCN(CCN(C)S(=O)(=O)c1ccc(OC)cc1)c1nc(Cc2cccc(F)c2)cs1
InChIInChI=1S/C22H26FN3O3S2/c1-4-26(22-24-19(16-30-22)15-17-6-5-7-18(23)14-17)13-12-25(2)31(27,28)21-10-8-20(29-3)9-11-21/h5-11,14,16H,4,12-13,15H2,1-3H3
InChIKeyASQIPZYKFMQBQA-UHFFFAOYSA-N
XLogP4.03
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[ethyl-[4-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]ethyl]-4-methoxy-N-methylbenzenesulfonamide?
The IUPAC name of N-[2-[ethyl-[4-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]ethyl]-4-methoxy-N-methylbenzenesulfonamide (CID 70861361) is N-[2-[ethyl-[4-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]ethyl]-4-methoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[ethyl-[4-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]ethyl]-4-methoxy-N-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[ethyl-[4-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]ethyl]-4-methoxy-N-methylbenzenesulfonamide is CCN(CCN(C)S(=O)(=O)c1ccc(OC)cc1)c1nc(Cc2cccc(F)c2)cs1.
What is the InChIKey of N-[2-[ethyl-[4-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]ethyl]-4-methoxy-N-methylbenzenesulfonamide?
The InChIKey is ASQIPZYKFMQBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O3S2/c1-4-26(22-24-19(16-30-22)15-17-6-5-7-18(23)14-17)13-12-25(2)31(27,28)21-10-8-20(29-3)9-11-21/h5-11,14,16H,4,12-13,15H2,1-3H3.
What are the key properties of N-[2-[ethyl-[4-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]ethyl]-4-methoxy-N-methylbenzenesulfonamide?
N-[2-[ethyl-[4-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]ethyl]-4-methoxy-N-methylbenzenesulfonamide has a molecular weight of 463.60 g/mol, XLogP of 4.03, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[ethyl-[4-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]ethyl]-4-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 70861361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).