N-(4-chloro-1,3-thiazol-2-yl)-2-(2,4-difluorophenoxy)-2-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide

C21H18ClF2N3O4S2 — CID 87075929

IUPACN-(4-chloro-1,3-thiazol-2-yl)-2-(2,4-difluorophenoxy)-2-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESO=C(Nc1nc(Cl)cs1)C(Oc1ccc(F)cc1F)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C21H18ClF2N3O4S2/c22-18-12-32-21(25-18)26-20(28)19(31-17-7-6-14(23)11-16(17)24)13-4-3-5-15(10-13)33(29,30)27-8-1-2-9-27/h3-7,10-12,19H,1-2,8-9H2,(H,25,26,28)
InChIKeyXZESPFAAMLBRKZ-UHFFFAOYSA-N
MW513.98 g/mol
LogP4.62
Rot. Bonds7

About N-(4-chloro-1,3-thiazol-2-yl)-2-(2,4-difluorophenoxy)-2-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide

N-(4-chloro-1,3-thiazol-2-yl)-2-(2,4-difluorophenoxy)-2-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide (PubChem CID 87075929) has the molecular formula C21H18ClF2N3O4S2 and a molecular weight of 513.98 g/mol. Its IUPAC name is N-(4-chloro-1,3-thiazol-2-yl)-2-(2,4-difluorophenoxy)-2-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-(4-chloro-1,3-thiazol-2-yl)-2-(2,4-difluorophenoxy)-2-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
PubChem CID87075929
Molecular FormulaC21H18ClF2N3O4S2
Molecular Weight513.98 g/mol
Exact Mass513.04
IUPAC NameN-(4-chloro-1,3-thiazol-2-yl)-2-(2,4-difluorophenoxy)-2-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESO=C(Nc1nc(Cl)cs1)C(Oc1ccc(F)cc1F)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C21H18ClF2N3O4S2/c22-18-12-32-21(25-18)26-20(28)19(31-17-7-6-14(23)11-16(17)24)13-4-3-5-15(10-13)33(29,30)27-8-1-2-9-27/h3-7,10-12,19H,1-2,8-9H2,(H,25,26,28)
InChIKeyXZESPFAAMLBRKZ-UHFFFAOYSA-N
XLogP4.62
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.98
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[2-[[2-[3-(azetidin-1-ylsulfonyl)phenyl]-2-(2,4-difluorophenoxy)acetyl]amino]-5-chloro-1,3-thiazol-4-yl]acetate
CID 56592785
2-(2,4-difluorophenoxy)-N-(5-fluoro-1,3-thiazol-2-yl)-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 56592435
methyl 2-(2,4-difluorophenoxy)-2-(4-pyrrolidin-1-ylsulfonylphenyl)acetate
CID 59610051
2-(2,4-difluorophenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 17070647
4-[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]benzoic acid
CID 87571173
2-[2-[[2-(4-cyclohexylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 87571465
2-[[2-(2-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazole-4-carboxylic acid
CID 87418162
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 4693642
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 3492947
2-(3-chloro-2-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)-N-(5-fluoro-1,3-thiazol-2-yl)acetamide
CID 87418310
2-(3-chloro-4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)-N-(5-fluoro-1,3-thiazol-2-yl)acetamide
CID 25262437
N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 32622585

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,3-thiazol-2-yl)-2-(2,4-difluorophenoxy)-2-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of N-(4-chloro-1,3-thiazol-2-yl)-2-(2,4-difluorophenoxy)-2-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide (CID 87075929) is N-(4-chloro-1,3-thiazol-2-yl)-2-(2,4-difluorophenoxy)-2-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for N-(4-chloro-1,3-thiazol-2-yl)-2-(2,4-difluorophenoxy)-2-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for N-(4-chloro-1,3-thiazol-2-yl)-2-(2,4-difluorophenoxy)-2-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide is O=C(Nc1nc(Cl)cs1)C(Oc1ccc(F)cc1F)c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of N-(4-chloro-1,3-thiazol-2-yl)-2-(2,4-difluorophenoxy)-2-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is XZESPFAAMLBRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N3O4S2/c22-18-12-32-21(25-18)26-20(28)19(31-17-7-6-14(23)11-16(17)24)13-4-3-5-15(10-13)33(29,30)27-8-1-2-9-27/h3-7,10-12,19H,1-2,8-9H2,(H,25,26,28).
What are the key properties of N-(4-chloro-1,3-thiazol-2-yl)-2-(2,4-difluorophenoxy)-2-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
N-(4-chloro-1,3-thiazol-2-yl)-2-(2,4-difluorophenoxy)-2-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 513.98 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,3-thiazol-2-yl)-2-(2,4-difluorophenoxy)-2-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 87075929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).