N-(3,4-difluorophenyl)-4-[(8-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl)sulfonyl]-1-methylpyrrole-2-carboxamide

C21H24F2N2O4S — CID 130402084

IUPACN-(3,4-difluorophenyl)-4-[(8-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl)sulfonyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(S(=O)(=O)C2CC3CCC(C2)C3(C)O)cc1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C21H24F2N2O4S/c1-21(27)12-3-4-13(21)8-15(7-12)30(28,29)16-10-19(25(2)11-16)20(26)24-14-5-6-17(22)18(23)9-14/h5-6,9-13,15,27H,3-4,7-8H2,1-2H3,(H,24,26)
InChIKeyKIAOHFLLNRZUNX-UHFFFAOYSA-N
MW438.50 g/mol
LogP3.27
Rot. Bonds4

About N-(3,4-difluorophenyl)-4-[(8-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl)sulfonyl]-1-methylpyrrole-2-carboxamide

N-(3,4-difluorophenyl)-4-[(8-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl)sulfonyl]-1-methylpyrrole-2-carboxamide (PubChem CID 130402084) has the molecular formula C21H24F2N2O4S and a molecular weight of 438.50 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-4-[(8-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl)sulfonyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-4-[(8-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl)sulfonyl]-1-methylpyrrole-2-carboxamide
PubChem CID130402084
Molecular FormulaC21H24F2N2O4S
Molecular Weight438.50 g/mol
Exact Mass438.14
IUPAC NameN-(3,4-difluorophenyl)-4-[(8-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl)sulfonyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(S(=O)(=O)C2CC3CCC(C2)C3(C)O)cc1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C21H24F2N2O4S/c1-21(27)12-3-4-13(21)8-15(7-12)30(28,29)16-10-19(25(2)11-16)20(26)24-14-5-6-17(22)18(23)9-14/h5-6,9-13,15,27H,3-4,7-8H2,1-2H3,(H,24,26)
InChIKeyKIAOHFLLNRZUNX-UHFFFAOYSA-N
XLogP3.27
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-difluorophenyl)-4-[[(5S)-8-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl]sulfanyl]-1-methylpyrrole-2-carboxamide
CID 130402521
N-(3,4-difluorophenyl)-4-[(3-hydroxycyclobutyl)sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 121294822
2-benzyl-4-chloro-N-(3,4-difluorophenyl)-5-[(8-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl)sulfonyl]benzamide
CID 148730406
N-(4-fluoro-3-methylphenyl)-4-[(3-hydroxycyclobutyl)methylsulfonyl]-1-methylpyrrole-2-carboxamide
CID 149029187
N-(3-cyano-4-fluorophenyl)-1-methyl-4-sulfamoylpyrrole-2-carboxamide
CID 126493643
4-chloro-N-(4-fluoro-3-methylphenyl)-3-[(6-hydroxy-6-methyl-3-bicyclo[3.1.1]heptanyl)sulfonyl]benzamide
CID 130425133
4-(diethylsulfamoyl)-N-[2-(3,4-difluoroanilino)-2-oxoethyl]-1-methylpyrrole-2-carboxamide
CID 17481631
N-(4-chlorophenyl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 17399030
N-(3-bromo-4-fluorophenyl)-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
CID 121294938
4-(2-anilino-2-oxoacetyl)-N-(3,4-difluorophenyl)-1-methylpyrrole-2-carboxamide
CID 130408553
N-(3-cyano-4-fluorophenyl)-1-methyl-4-[[2-(trifluoromethyl)oxan-4-yl]sulfamoyl]pyrrole-2-carboxamide
CID 151709957
4-chloro-N-(3,4-difluorophenyl)-3-[[6-hydroxy-6-(hydroxymethyl)-3-bicyclo[3.1.1]heptanyl]sulfonyl]benzamide
CID 130425464

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-4-[(8-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl)sulfonyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-4-[(8-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl)sulfonyl]-1-methylpyrrole-2-carboxamide (CID 130402084) is N-(3,4-difluorophenyl)-4-[(8-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl)sulfonyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-4-[(8-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl)sulfonyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-4-[(8-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl)sulfonyl]-1-methylpyrrole-2-carboxamide is Cn1cc(S(=O)(=O)C2CC3CCC(C2)C3(C)O)cc1C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of N-(3,4-difluorophenyl)-4-[(8-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl)sulfonyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is KIAOHFLLNRZUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2O4S/c1-21(27)12-3-4-13(21)8-15(7-12)30(28,29)16-10-19(25(2)11-16)20(26)24-14-5-6-17(22)18(23)9-14/h5-6,9-13,15,27H,3-4,7-8H2,1-2H3,(H,24,26).
What are the key properties of N-(3,4-difluorophenyl)-4-[(8-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl)sulfonyl]-1-methylpyrrole-2-carboxamide?
N-(3,4-difluorophenyl)-4-[(8-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl)sulfonyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 438.50 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-4-[(8-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl)sulfonyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 130402084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).