2-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-4-methyl-1,3-thiazol-5-yl]methyl-methylamino]acetamide

C22H23ClF2N4O3S2 — CID 11519358

IUPAC2-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-4-methyl-1,3-thiazol-5-yl]methyl-methylamino]acetamide
SMILESCc1nc(C(C)N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)sc1CN(C)CC(N)=O
InChIInChI=1S/C22H23ClF2N4O3S2/c1-13-20(11-28(3)12-21(26)30)33-22(27-13)14(2)29(19-10-16(24)6-9-18(19)25)34(31,32)17-7-4-15(23)5-8-17/h4-10,14H,11-12H2,1-3H3,(H2,26,30)
InChIKeyICUOVWHBPXELDL-UHFFFAOYSA-N
MW529.03 g/mol
LogP4.26
Rot. Bonds9

About 2-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-4-methyl-1,3-thiazol-5-yl]methyl-methylamino]acetamide

2-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-4-methyl-1,3-thiazol-5-yl]methyl-methylamino]acetamide (PubChem CID 11519358) has the molecular formula C22H23ClF2N4O3S2 and a molecular weight of 529.03 g/mol. Its IUPAC name is 2-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-4-methyl-1,3-thiazol-5-yl]methyl-methylamino]acetamide.

Molecular Properties

Compound Name2-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-4-methyl-1,3-thiazol-5-yl]methyl-methylamino]acetamide
PubChem CID11519358
Molecular FormulaC22H23ClF2N4O3S2
Molecular Weight529.03 g/mol
Exact Mass528.09
IUPAC Name2-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-4-methyl-1,3-thiazol-5-yl]methyl-methylamino]acetamide
SMILESCc1nc(C(C)N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)sc1CN(C)CC(N)=O
InChIInChI=1S/C22H23ClF2N4O3S2/c1-13-20(11-28(3)12-21(26)30)33-22(27-13)14(2)29(19-10-16(24)6-9-18(19)25)34(31,32)17-7-4-15(23)5-8-17/h4-10,14H,11-12H2,1-3H3,(H2,26,30)
InChIKeyICUOVWHBPXELDL-UHFFFAOYSA-N
XLogP4.26
TPSA96.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.03
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-4-methyl-1,3-thiazol-5-yl]methyl-methylamino]acetamide?
The IUPAC name of 2-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-4-methyl-1,3-thiazol-5-yl]methyl-methylamino]acetamide (CID 11519358) is 2-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-4-methyl-1,3-thiazol-5-yl]methyl-methylamino]acetamide.
What is the SMILES notation for 2-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-4-methyl-1,3-thiazol-5-yl]methyl-methylamino]acetamide?
The canonical SMILES for 2-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-4-methyl-1,3-thiazol-5-yl]methyl-methylamino]acetamide is Cc1nc(C(C)N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)sc1CN(C)CC(N)=O.
What is the InChIKey of 2-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-4-methyl-1,3-thiazol-5-yl]methyl-methylamino]acetamide?
The InChIKey is ICUOVWHBPXELDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF2N4O3S2/c1-13-20(11-28(3)12-21(26)30)33-22(27-13)14(2)29(19-10-16(24)6-9-18(19)25)34(31,32)17-7-4-15(23)5-8-17/h4-10,14H,11-12H2,1-3H3,(H2,26,30).
What are the key properties of 2-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-4-methyl-1,3-thiazol-5-yl]methyl-methylamino]acetamide?
2-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-4-methyl-1,3-thiazol-5-yl]methyl-methylamino]acetamide has a molecular weight of 529.03 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-4-methyl-1,3-thiazol-5-yl]methyl-methylamino]acetamide is sourced from PubChem (CID 11519358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).