N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-4-methoxy-3-methylbenzenesulfonamide

C20H21FN2O3S2 — CID 7503082

IUPACN-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-4-methoxy-3-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCc2sc(-c3ccc(F)cc3)nc2C)cc1C
InChIInChI=1S/C20H21FN2O3S2/c1-13-12-17(8-9-18(13)26-3)28(24,25)22-11-10-19-14(2)23-20(27-19)15-4-6-16(21)7-5-15/h4-9,12,22H,10-11H2,1-3H3
InChIKeyWBBDYMSWFNBUJP-UHFFFAOYSA-N
MW420.53 g/mol
LogP4.10
Rot. Bonds7

About N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-4-methoxy-3-methylbenzenesulfonamide

N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-4-methoxy-3-methylbenzenesulfonamide (PubChem CID 7503082) has the molecular formula C20H21FN2O3S2 and a molecular weight of 420.53 g/mol. Its IUPAC name is N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-4-methoxy-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-4-methoxy-3-methylbenzenesulfonamide
PubChem CID7503082
Molecular FormulaC20H21FN2O3S2
Molecular Weight420.53 g/mol
Exact Mass420.10
IUPAC NameN-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-4-methoxy-3-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCc2sc(-c3ccc(F)cc3)nc2C)cc1C
InChIInChI=1S/C20H21FN2O3S2/c1-13-12-17(8-9-18(13)26-3)28(24,25)22-11-10-19-14(2)23-20(27-19)15-4-6-16(21)7-5-15/h4-9,12,22H,10-11H2,1-3H3
InChIKeyWBBDYMSWFNBUJP-UHFFFAOYSA-N
XLogP4.10
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-4-methoxy-3-methylbenzenesulfonamide?
The IUPAC name of N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-4-methoxy-3-methylbenzenesulfonamide (CID 7503082) is N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-4-methoxy-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-4-methoxy-3-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-4-methoxy-3-methylbenzenesulfonamide is COc1ccc(S(=O)(=O)NCCc2sc(-c3ccc(F)cc3)nc2C)cc1C.
What is the InChIKey of N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-4-methoxy-3-methylbenzenesulfonamide?
The InChIKey is WBBDYMSWFNBUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O3S2/c1-13-12-17(8-9-18(13)26-3)28(24,25)22-11-10-19-14(2)23-20(27-19)15-4-6-16(21)7-5-15/h4-9,12,22H,10-11H2,1-3H3.
What are the key properties of N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-4-methoxy-3-methylbenzenesulfonamide?
N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-4-methoxy-3-methylbenzenesulfonamide has a molecular weight of 420.53 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-4-methoxy-3-methylbenzenesulfonamide is sourced from PubChem (CID 7503082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).