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

C21H21ClF2N4O3S2 — CID 11577163

IUPAC2-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-4-methyl-1,3-thiazol-5-yl]methylamino]acetamide
SMILESCc1nc(C(C)N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)sc1CNCC(N)=O
InChIInChI=1S/C21H21ClF2N4O3S2/c1-12-19(10-26-11-20(25)29)32-21(27-12)13(2)28(18-9-15(23)5-8-17(18)24)33(30,31)16-6-3-14(22)4-7-16/h3-9,13,26H,10-11H2,1-2H3,(H2,25,29)
InChIKeyWQTXTRDMORPRRB-UHFFFAOYSA-N
MW515.01 g/mol
LogP3.91
Rot. Bonds9

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

2-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-4-methyl-1,3-thiazol-5-yl]methylamino]acetamide (PubChem CID 11577163) has the molecular formula C21H21ClF2N4O3S2 and a molecular weight of 515.01 g/mol. Its IUPAC name is 2-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-4-methyl-1,3-thiazol-5-yl]methylamino]acetamide.

Molecular Properties

Compound Name2-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-4-methyl-1,3-thiazol-5-yl]methylamino]acetamide
PubChem CID11577163
Molecular FormulaC21H21ClF2N4O3S2
Molecular Weight515.01 g/mol
Exact Mass514.07
IUPAC Name2-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-4-methyl-1,3-thiazol-5-yl]methylamino]acetamide
SMILESCc1nc(C(C)N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)sc1CNCC(N)=O
InChIInChI=1S/C21H21ClF2N4O3S2/c1-12-19(10-26-11-20(25)29)32-21(27-12)13(2)28(18-9-15(23)5-8-17(18)24)33(30,31)16-6-3-14(22)4-7-16/h3-9,13,26H,10-11H2,1-2H3,(H2,25,29)
InChIKeyWQTXTRDMORPRRB-UHFFFAOYSA-N
XLogP3.91
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.01
LogP ≤ 53.91
H-Bond Donors ≤ 52
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]methylamino]acetamide?
The IUPAC name of 2-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-4-methyl-1,3-thiazol-5-yl]methylamino]acetamide (CID 11577163) is 2-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-4-methyl-1,3-thiazol-5-yl]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]methylamino]acetamide?
The canonical SMILES for 2-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-4-methyl-1,3-thiazol-5-yl]methylamino]acetamide is Cc1nc(C(C)N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)sc1CNCC(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]methylamino]acetamide?
The InChIKey is WQTXTRDMORPRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF2N4O3S2/c1-12-19(10-26-11-20(25)29)32-21(27-12)13(2)28(18-9-15(23)5-8-17(18)24)33(30,31)16-6-3-14(22)4-7-16/h3-9,13,26H,10-11H2,1-2H3,(H2,25,29).
What are the key properties of 2-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-4-methyl-1,3-thiazol-5-yl]methylamino]acetamide?
2-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-4-methyl-1,3-thiazol-5-yl]methylamino]acetamide has a molecular weight of 515.01 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 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]methylamino]acetamide is sourced from PubChem (CID 11577163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).