1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-2,4-dimethylpentan-1-one

C23H26ClNO5S — CID 126653048

IUPAC1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-2,4-dimethylpentan-1-one
SMILESCOc1cc(-c2c(Cl)ccn2S(=O)(=O)c2ccc(C)cc2)oc1C(=O)C(C)CC(C)C
InChIInChI=1S/C23H26ClNO5S/c1-14(2)12-16(4)22(26)23-20(29-5)13-19(30-23)21-18(24)10-11-25(21)31(27,28)17-8-6-15(3)7-9-17/h6-11,13-14,16H,12H2,1-5H3
InChIKeyRERCCGQRBZCZAS-UHFFFAOYSA-N
MW463.98 g/mol
LogP5.82
Rot. Bonds8

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

1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-2,4-dimethylpentan-1-one (PubChem CID 126653048) has the molecular formula C23H26ClNO5S and a molecular weight of 463.98 g/mol. Its IUPAC name is 1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-2,4-dimethylpentan-1-one.

Molecular Properties

Compound Name1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-2,4-dimethylpentan-1-one
PubChem CID126653048
Molecular FormulaC23H26ClNO5S
Molecular Weight463.98 g/mol
Exact Mass463.12
IUPAC Name1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-2,4-dimethylpentan-1-one
SMILESCOc1cc(-c2c(Cl)ccn2S(=O)(=O)c2ccc(C)cc2)oc1C(=O)C(C)CC(C)C
InChIInChI=1S/C23H26ClNO5S/c1-14(2)12-16(4)22(26)23-20(29-5)13-19(30-23)21-18(24)10-11-25(21)31(27,28)17-8-6-15(3)7-9-17/h6-11,13-14,16H,12H2,1-5H3
InChIKeyRERCCGQRBZCZAS-UHFFFAOYSA-N
XLogP5.82
TPSA78.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.98
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-2-methylsulfonylethanone
CID 159371123
N-[3-(butylamino)propylsulfonyl]-5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-carboxamide
CID 123148502
2-[(2-aminophenyl)methylsulfonyl]-1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]ethanone
CID 158348841
5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxy-N-pyridin-2-ylsulfonylfuran-2-carboxamide
CID 123550757
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
(3S)-1-hydroxy-3-[7-methoxy-1-(4-methylphenyl)sulfonylindol-4-yl]butan-2-one
CID 11269210
methyl 2-[(3,4-dichlorophenyl)sulfonylamino]-4-methylpentanoate
CID 43404937
1-[3-methoxy-5-[1-(4-methylphenyl)sulfonylindol-2-yl]furan-2-yl]ethanone
CID 126653033
methyl 2-[[2-[(3-chloro-4-methylphenyl)sulfonylamino]acetyl]amino]-4-methylpentanoate
CID 3781843

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-2,4-dimethylpentan-1-one?
The IUPAC name of 1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-2,4-dimethylpentan-1-one (CID 126653048) is 1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-2,4-dimethylpentan-1-one.
What is the SMILES notation for 1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-2,4-dimethylpentan-1-one?
The canonical SMILES for 1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-2,4-dimethylpentan-1-one is COc1cc(-c2c(Cl)ccn2S(=O)(=O)c2ccc(C)cc2)oc1C(=O)C(C)CC(C)C.
What is the InChIKey of 1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-2,4-dimethylpentan-1-one?
The InChIKey is RERCCGQRBZCZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClNO5S/c1-14(2)12-16(4)22(26)23-20(29-5)13-19(30-23)21-18(24)10-11-25(21)31(27,28)17-8-6-15(3)7-9-17/h6-11,13-14,16H,12H2,1-5H3.
What are the key properties of 1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-2,4-dimethylpentan-1-one?
1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-2,4-dimethylpentan-1-one has a molecular weight of 463.98 g/mol, XLogP of 5.82, 8 rotatable bonds, 0 hydrogen bond donors, and 6 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]-2,4-dimethylpentan-1-one is sourced from PubChem (CID 126653048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).