1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-2-methylsulfonylethanone

C19H18ClNO7S2 — CID 159371123

IUPAC1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-2-methylsulfonylethanone
SMILESCOc1cc(-c2c(Cl)ccn2S(=O)(=O)c2ccc(C)cc2)oc1C(=O)CS(C)(=O)=O
InChIInChI=1S/C19H18ClNO7S2/c1-12-4-6-13(7-5-12)30(25,26)21-9-8-14(20)18(21)16-10-17(27-2)19(28-16)15(22)11-29(3,23)24/h4-10H,11H2,1-3H3
InChIKeyNXHKLDOOUYHXFO-UHFFFAOYSA-N
MW471.94 g/mol
LogP3.18
Rot. Bonds7

About 1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-2-methylsulfonylethanone

1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-2-methylsulfonylethanone (PubChem CID 159371123) has the molecular formula C19H18ClNO7S2 and a molecular weight of 471.94 g/mol. Its IUPAC name is 1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-2-methylsulfonylethanone.

Molecular Properties

Compound Name1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-2-methylsulfonylethanone
PubChem CID159371123
Molecular FormulaC19H18ClNO7S2
Molecular Weight471.94 g/mol
Exact Mass471.02
IUPAC Name1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-2-methylsulfonylethanone
SMILESCOc1cc(-c2c(Cl)ccn2S(=O)(=O)c2ccc(C)cc2)oc1C(=O)CS(C)(=O)=O
InChIInChI=1S/C19H18ClNO7S2/c1-12-4-6-13(7-5-12)30(25,26)21-9-8-14(20)18(21)16-10-17(27-2)19(28-16)15(22)11-29(3,23)24/h4-10H,11H2,1-3H3
InChIKeyNXHKLDOOUYHXFO-UHFFFAOYSA-N
XLogP3.18
TPSA112.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.94
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(2-aminophenyl)methylsulfonyl]-1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]ethanone
CID 158348841
1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-2,4-dimethylpentan-1-one
CID 126653048
5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxy-N-pyridin-2-ylsulfonylfuran-2-carboxamide
CID 123550757
N-[3-(butylamino)propylsulfonyl]-5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-carboxamide
CID 123148502
5-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-2H-tetrazole
CID 122373537
3-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-4H-1,2-oxazol-5-one
CID 159371122
N'-amino-5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-(2-morpholin-4-ylethoxy)furan-2-carboximidamide
CID 123370386
2-[[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-2-(2H-tetrazol-5-yl)furan-3-yl]oxymethyl]pyridine
CID 126668503
2-[(2-amino-3-pyridinyl)methylsulfonyl]-1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]ethanone;2-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-3-hydroxycyclopent-2-en-1-one;2-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-2-oxoacetic acid;1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-2-(pyridin-3-ylmethylsulfonyl)ethanone;2-[[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-2-(4H-triazol-5-yl)furan-3-yl]oxymethyl]pyridine
CID 159653223
1-[3-methoxy-5-[1-(4-methylphenyl)sulfonylindol-2-yl]furan-2-yl]ethanone
CID 126653033
2-(3,5-dichloro-4-methoxyphenyl)-1-(4-methylphenyl)sulfonylimidazole
CID 110532647
methyl 3-chloro-1-(4-methylphenyl)sulfonylindole-6-carboxylate
CID 54058252

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-2-methylsulfonylethanone?
The IUPAC name of 1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-2-methylsulfonylethanone (CID 159371123) is 1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-2-methylsulfonylethanone.
What is the SMILES notation for 1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-2-methylsulfonylethanone?
The canonical SMILES for 1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-2-methylsulfonylethanone is COc1cc(-c2c(Cl)ccn2S(=O)(=O)c2ccc(C)cc2)oc1C(=O)CS(C)(=O)=O.
What is the InChIKey of 1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-2-methylsulfonylethanone?
The InChIKey is NXHKLDOOUYHXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO7S2/c1-12-4-6-13(7-5-12)30(25,26)21-9-8-14(20)18(21)16-10-17(27-2)19(28-16)15(22)11-29(3,23)24/h4-10H,11H2,1-3H3.
What are the key properties of 1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-2-methylsulfonylethanone?
1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-2-methylsulfonylethanone has a molecular weight of 471.94 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-2-methylsulfonylethanone is sourced from PubChem (CID 159371123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).