5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-N-cyano-3-methoxyfuran-2-carboxamide;1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-2-cyclohexylethanone;1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-4-methylpentan-1-one;[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-piperidin-1-ylmethanone

C86H87Cl4N7O20S4 — CID 158994900

IUPAC5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-N-cyano-3-methoxyfuran-2-carboxamide;1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-2-cyclohexylethanone;1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-4-methylpentan-1-one;[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-piperidin-1-ylmethanone
SMILESCOc1cc(-c2c(Cl)ccn2S(=O)(=O)c2ccc(C)cc2)oc1C(=O)CC1CCCCC1.COc1cc(-c2c(Cl)ccn2S(=O)(=O)c2ccc(C)cc2)oc1C(=O)CCC(C)C.COc1cc(-c2c(Cl)ccn2S(=O)(=O)c2ccc(C)cc2)oc1C(=O)N1CCCCC1.COc1cc(-c2c(Cl)ccn2S(=O)(=O)c2ccc(C)cc2)oc1C(=O)NC#N
InChIInChI=1S/C24H26ClNO5S.C22H23ClN2O5S.C22H24ClNO5S.C18H14ClN3O5S/c1-16-8-10-18(11-9-16)32(28,29)26-13-12-19(25)23(26)21-15-22(30-2)24(31-21)20(27)14-17-6-4-3-5-7-17;1-15-6-8-16(9-7-15)31(27,28)25-13-10-17(23)20(25)18-14-19(29-2)21(30-18)22(26)24-11-4-3-5-12-24;1-14(2)5-10-18(25)22-20(28-4)13-19(29-22)21-17(23)11-12-24(21)30(26,27)16-8-6-15(3)7-9-16;1-11-3-5-12(6-4-11)28(24,25)22-8-7-13(19)16(22)14-9-15(26-2)17(27-14)18(23)21-10-20/h8-13,15,17H,3-7,14H2,1-2H3;6-10,13-14H,3-5,11-12H2,1-2H3;6-9,11-14H,5,10H2,1-4H3;3-9H,1-2H3,(H,21,23)
InChIKeyJQPRPAVPZOQFCX-UHFFFAOYSA-N
MW1808.75 g/mol
LogP19.43
Rot. Bonds25

About 5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-N-cyano-3-methoxyfuran-2-carboxamide;1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-2-cyclohexylethanone;1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-4-methylpentan-1-one;[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-piperidin-1-ylmethanone

5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-N-cyano-3-methoxyfuran-2-carboxamide;1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-2-cyclohexylethanone;1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-4-methylpentan-1-one;[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-piperidin-1-ylmethanone (PubChem CID 158994900) has the molecular formula C86H87Cl4N7O20S4 and a molecular weight of 1808.75 g/mol. Its IUPAC name is 5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-N-cyano-3-methoxyfuran-2-carboxamide;1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-2-cyclohexylethanone;1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-4-methylpentan-1-one;[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-N-cyano-3-methoxyfuran-2-carboxamide;1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-2-cyclohexylethanone;1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-4-methylpentan-1-one;[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-piperidin-1-ylmethanone
PubChem CID158994900
Molecular FormulaC86H87Cl4N7O20S4
Molecular Weight1808.75 g/mol
Exact Mass1805.36
IUPAC Name5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-N-cyano-3-methoxyfuran-2-carboxamide;1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-2-cyclohexylethanone;1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-4-methylpentan-1-one;[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-piperidin-1-ylmethanone
SMILESCOc1cc(-c2c(Cl)ccn2S(=O)(=O)c2ccc(C)cc2)oc1C(=O)CC1CCCCC1.COc1cc(-c2c(Cl)ccn2S(=O)(=O)c2ccc(C)cc2)oc1C(=O)CCC(C)C.COc1cc(-c2c(Cl)ccn2S(=O)(=O)c2ccc(C)cc2)oc1C(=O)N1CCCCC1.COc1cc(-c2c(Cl)ccn2S(=O)(=O)c2ccc(C)cc2)oc1C(=O)NC#N
InChIInChI=1S/C24H26ClNO5S.C22H23ClN2O5S.C22H24ClNO5S.C18H14ClN3O5S/c1-16-8-10-18(11-9-16)32(28,29)26-13-12-19(25)23(26)21-15-22(30-2)24(31-21)20(27)14-17-6-4-3-5-7-17;1-15-6-8-16(9-7-15)31(27,28)25-13-10-17(23)20(25)18-14-19(29-2)21(30-18)22(26)24-11-4-3-5-12-24;1-14(2)5-10-18(25)22-20(28-4)13-19(29-22)21-17(23)11-12-24(21)30(26,27)16-8-6-15(3)7-9-16;1-11-3-5-12(6-4-11)28(24,25)22-8-7-13(19)16(22)14-9-15(26-2)17(27-14)18(23)21-10-20/h8-13,15,17H,3-7,14H2,1-2H3;6-10,13-14H,3-5,11-12H2,1-2H3;6-9,11-14H,5,10H2,1-4H3;3-9H,1-2H3,(H,21,23)
InChIKeyJQPRPAVPZOQFCX-UHFFFAOYSA-N
XLogP19.43
TPSA353.10 Ų
H-Bond Donors1
H-Bond Acceptors25
Rotatable Bonds25
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001808.75
LogP ≤ 519.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Analyze 5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-N-cyano-3-methoxyfuran-2-carboxamide;1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-2-cyclohexylethanone;1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-4-methylpentan-1-one;[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-piperidin-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-N-cyano-3-methoxyfuran-2-carboxamide;1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-2-cyclohexylethanone;1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-4-methylpentan-1-one;[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of 5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-N-cyano-3-methoxyfuran-2-carboxamide;1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-2-cyclohexylethanone;1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-4-methylpentan-1-one;[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-piperidin-1-ylmethanone (CID 158994900) is 5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-N-cyano-3-methoxyfuran-2-carboxamide;1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-2-cyclohexylethanone;1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-4-methylpentan-1-one;[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for 5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-N-cyano-3-methoxyfuran-2-carboxamide;1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-2-cyclohexylethanone;1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-4-methylpentan-1-one;[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for 5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-N-cyano-3-methoxyfuran-2-carboxamide;1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-2-cyclohexylethanone;1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-4-methylpentan-1-one;[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-piperidin-1-ylmethanone is COc1cc(-c2c(Cl)ccn2S(=O)(=O)c2ccc(C)cc2)oc1C(=O)CC1CCCCC1.COc1cc(-c2c(Cl)ccn2S(=O)(=O)c2ccc(C)cc2)oc1C(=O)CCC(C)C.COc1cc(-c2c(Cl)ccn2S(=O)(=O)c2ccc(C)cc2)oc1C(=O)N1CCCCC1.COc1cc(-c2c(Cl)ccn2S(=O)(=O)c2ccc(C)cc2)oc1C(=O)NC#N.
What is the InChIKey of 5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-N-cyano-3-methoxyfuran-2-carboxamide;1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-2-cyclohexylethanone;1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-4-methylpentan-1-one;[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-piperidin-1-ylmethanone?
The InChIKey is JQPRPAVPZOQFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO5S.C22H23ClN2O5S.C22H24ClNO5S.C18H14ClN3O5S/c1-16-8-10-18(11-9-16)32(28,29)26-13-12-19(25)23(26)21-15-22(30-2)24(31-21)20(27)14-17-6-4-3-5-7-17;1-15-6-8-16(9-7-15)31(27,28)25-13-10-17(23)20(25)18-14-19(29-2)21(30-18)22(26)24-11-4-3-5-12-24;1-14(2)5-10-18(25)22-20(28-4)13-19(29-22)21-17(23)11-12-24(21)30(26,27)16-8-6-15(3)7-9-16;1-11-3-5-12(6-4-11)28(24,25)22-8-7-13(19)16(22)14-9-15(26-2)17(27-14)18(23)21-10-20/h8-13,15,17H,3-7,14H2,1-2H3;6-10,13-14H,3-5,11-12H2,1-2H3;6-9,11-14H,5,10H2,1-4H3;3-9H,1-2H3,(H,21,23).
What are the key properties of 5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-N-cyano-3-methoxyfuran-2-carboxamide;1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-2-cyclohexylethanone;1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-4-methylpentan-1-one;[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-piperidin-1-ylmethanone?
5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-N-cyano-3-methoxyfuran-2-carboxamide;1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-2-cyclohexylethanone;1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-4-methylpentan-1-one;[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-piperidin-1-ylmethanone has a molecular weight of 1808.75 g/mol, XLogP of 19.43, 25 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-N-cyano-3-methoxyfuran-2-carboxamide;1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-2-cyclohexylethanone;1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-4-methylpentan-1-one;[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 158994900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).