[2-chloro-5-fluoro-7-(2,4,6-trimethylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl] N-(furan-2-ylmethyl)carbamate

C21H18ClFN4O5S — CID 155059834

IUPAC[2-chloro-5-fluoro-7-(2,4,6-trimethylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl] N-(furan-2-ylmethyl)carbamate
SMILESCc1cc(C)c(S(=O)(=O)n2cc(F)c3c(OC(=O)NCc4ccco4)nc(Cl)nc32)c(C)c1
InChIInChI=1S/C21H18ClFN4O5S/c1-11-7-12(2)17(13(3)8-11)33(29,30)27-10-15(23)16-18(27)25-20(22)26-19(16)32-21(28)24-9-14-5-4-6-31-14/h4-8,10H,9H2,1-3H3,(H,24,28)
InChIKeyZLMKJUHKLQSBEG-UHFFFAOYSA-N
MW492.92 g/mol
LogP4.27
Rot. Bonds5

About [2-chloro-5-fluoro-7-(2,4,6-trimethylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl] N-(furan-2-ylmethyl)carbamate

[2-chloro-5-fluoro-7-(2,4,6-trimethylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl] N-(furan-2-ylmethyl)carbamate (PubChem CID 155059834) has the molecular formula C21H18ClFN4O5S and a molecular weight of 492.92 g/mol. Its IUPAC name is [2-chloro-5-fluoro-7-(2,4,6-trimethylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl] N-(furan-2-ylmethyl)carbamate.

Molecular Properties

Compound Name[2-chloro-5-fluoro-7-(2,4,6-trimethylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl] N-(furan-2-ylmethyl)carbamate
PubChem CID155059834
Molecular FormulaC21H18ClFN4O5S
Molecular Weight492.92 g/mol
Exact Mass492.07
IUPAC Name[2-chloro-5-fluoro-7-(2,4,6-trimethylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl] N-(furan-2-ylmethyl)carbamate
SMILESCc1cc(C)c(S(=O)(=O)n2cc(F)c3c(OC(=O)NCc4ccco4)nc(Cl)nc32)c(C)c1
InChIInChI=1S/C21H18ClFN4O5S/c1-11-7-12(2)17(13(3)8-11)33(29,30)27-10-15(23)16-18(27)25-20(22)26-19(16)32-21(28)24-9-14-5-4-6-31-14/h4-8,10H,9H2,1-3H3,(H,24,28)
InChIKeyZLMKJUHKLQSBEG-UHFFFAOYSA-N
XLogP4.27
TPSA116.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.92
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[(2S)-1-[2-chloro-4-(furan-2-ylmethylamino)-5-methyl-7-(2,4,6-trimethylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]propan-2-yl]carbamate
CID 164756023
N-(furan-2-ylmethyl)-2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 1085413
2-[(3,4-dichlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-(furan-2-ylmethyl)acetamide
CID 21373432
6-(3-chloro-4-fluoroanilino)-N-(furan-2-ylmethyl)-2-methylpyrimidine-4-carboxamide
CID 109368165
2-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-(furan-2-ylmethyl)acetamide
CID 38254473
2-(2-chloro-4,6-dimethyl-N-methylsulfonylanilino)-N-(furan-2-ylmethyl)acetamide
CID 113155016
2-(2-chloro-4,6-dimethylanilino)-N-(furan-2-ylmethyl)-6-methylpyrimidine-4-carboxamide
CID 109327009
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 40624817
6-(2-fluoroanilino)-N-(furan-2-ylmethyl)-2-methylpyrimidine-4-carboxamide
CID 109368156
4-(2-chloro-4,6-dimethylphenyl)-N-(furan-2-ylmethyl)piperazine-1-carboxamide
CID 113106498
N-(furan-2-ylmethyl)-3-(2,4,6-trimethyl-N-methylsulfonylanilino)propanamide
CID 113143143
6-(4-fluoro-3-methylphenyl)-N-(furan-2-ylmethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide
CID 42878624

Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-fluoro-7-(2,4,6-trimethylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl] N-(furan-2-ylmethyl)carbamate?
The IUPAC name of [2-chloro-5-fluoro-7-(2,4,6-trimethylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl] N-(furan-2-ylmethyl)carbamate (CID 155059834) is [2-chloro-5-fluoro-7-(2,4,6-trimethylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl] N-(furan-2-ylmethyl)carbamate.
What is the SMILES notation for [2-chloro-5-fluoro-7-(2,4,6-trimethylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl] N-(furan-2-ylmethyl)carbamate?
The canonical SMILES for [2-chloro-5-fluoro-7-(2,4,6-trimethylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl] N-(furan-2-ylmethyl)carbamate is Cc1cc(C)c(S(=O)(=O)n2cc(F)c3c(OC(=O)NCc4ccco4)nc(Cl)nc32)c(C)c1.
What is the InChIKey of [2-chloro-5-fluoro-7-(2,4,6-trimethylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl] N-(furan-2-ylmethyl)carbamate?
The InChIKey is ZLMKJUHKLQSBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O5S/c1-11-7-12(2)17(13(3)8-11)33(29,30)27-10-15(23)16-18(27)25-20(22)26-19(16)32-21(28)24-9-14-5-4-6-31-14/h4-8,10H,9H2,1-3H3,(H,24,28).
What are the key properties of [2-chloro-5-fluoro-7-(2,4,6-trimethylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl] N-(furan-2-ylmethyl)carbamate?
[2-chloro-5-fluoro-7-(2,4,6-trimethylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl] N-(furan-2-ylmethyl)carbamate has a molecular weight of 492.92 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-fluoro-7-(2,4,6-trimethylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl] N-(furan-2-ylmethyl)carbamate is sourced from PubChem (CID 155059834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).