N-(3-cyano-4-fluorophenyl)-4-(4-hydroxy-2,2-dimethylbutyl)sulfonyl-1-methylpyrrole-2-carboxamide

C19H22FN3O4S — CID 147955389

IUPACN-(3-cyano-4-fluorophenyl)-4-(4-hydroxy-2,2-dimethylbutyl)sulfonyl-1-methylpyrrole-2-carboxamide
SMILESCn1cc(S(=O)(=O)CC(C)(C)CCO)cc1C(=O)Nc1ccc(F)c(C#N)c1
InChIInChI=1S/C19H22FN3O4S/c1-19(2,6-7-24)12-28(26,27)15-9-17(23(3)11-15)18(25)22-14-4-5-16(20)13(8-14)10-21/h4-5,8-9,11,24H,6-7,12H2,1-3H3,(H,22,25)
InChIKeyIOKVPQGJYWTYOP-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.47
Rot. Bonds7

About N-(3-cyano-4-fluorophenyl)-4-(4-hydroxy-2,2-dimethylbutyl)sulfonyl-1-methylpyrrole-2-carboxamide

N-(3-cyano-4-fluorophenyl)-4-(4-hydroxy-2,2-dimethylbutyl)sulfonyl-1-methylpyrrole-2-carboxamide (PubChem CID 147955389) has the molecular formula C19H22FN3O4S and a molecular weight of 407.47 g/mol. Its IUPAC name is N-(3-cyano-4-fluorophenyl)-4-(4-hydroxy-2,2-dimethylbutyl)sulfonyl-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-4-fluorophenyl)-4-(4-hydroxy-2,2-dimethylbutyl)sulfonyl-1-methylpyrrole-2-carboxamide
PubChem CID147955389
Molecular FormulaC19H22FN3O4S
Molecular Weight407.47 g/mol
Exact Mass407.13
IUPAC NameN-(3-cyano-4-fluorophenyl)-4-(4-hydroxy-2,2-dimethylbutyl)sulfonyl-1-methylpyrrole-2-carboxamide
SMILESCn1cc(S(=O)(=O)CC(C)(C)CCO)cc1C(=O)Nc1ccc(F)c(C#N)c1
InChIInChI=1S/C19H22FN3O4S/c1-19(2,6-7-24)12-28(26,27)15-9-17(23(3)11-15)18(25)22-14-4-5-16(20)13(8-14)10-21/h4-5,8-9,11,24H,6-7,12H2,1-3H3,(H,22,25)
InChIKeyIOKVPQGJYWTYOP-UHFFFAOYSA-N
XLogP2.47
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-cyano-4-fluorophenyl)-1-methyl-4-sulfamoylpyrrole-2-carboxamide
CID 126493643
4-(butan-2-ylsulfamoyl)-N-(3-cyano-4-fluorophenyl)-1-methylpyrrole-2-carboxamide
CID 123773962
N-(3-cyano-4-fluorophenyl)-1-methyl-4-[[2-(trifluoromethyl)oxan-4-yl]sulfamoyl]pyrrole-2-carboxamide
CID 151709957
N-(3-cyano-4-fluorophenyl)-1-methyl-4-propan-2-ylsulfinamoylpyrrole-2-carboxamide
CID 146384190
N-(3-cyano-4-fluorophenyl)-4-[(2S)-3,3-difluoro-2-methylbutyl]sulfonyl-3-fluoro-1-methylpyrrole-2-carboxamide
CID 159330964
N-(3-cyano-4-fluorophenyl)-3-fluoro-1-methyl-4-sulfamoylpyrrole-2-carboxamide
CID 144745454
N-(3-cyano-4-fluorophenyl)-1-methyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]pyrrole-3-carboxamide
CID 158387175
ethyl 2-[4-[(3-cyano-4-fluorophenyl)carbamoyl]-1-methylpyrrol-2-yl]-2-oxoacetate
CID 139551779
N-(3-cyano-4-fluorophenyl)-5-[2-(ethylamino)-2-oxoacetyl]-1-methylpyrrole-3-carboxamide
CID 139551632
2-amino-N-(3-cyano-4-fluorophenyl)-2-methylpropanamide
CID 62315656
N-(3-cyano-2,4-difluorophenyl)-1-methyl-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]sulfonylpyrrole-2-carboxamide;sulfane
CID 160574461
N-(4-fluoro-3-methylphenyl)-4-[(3-hydroxycyclobutyl)methylsulfonyl]-1-methylpyrrole-2-carboxamide
CID 149029187

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-fluorophenyl)-4-(4-hydroxy-2,2-dimethylbutyl)sulfonyl-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-(3-cyano-4-fluorophenyl)-4-(4-hydroxy-2,2-dimethylbutyl)sulfonyl-1-methylpyrrole-2-carboxamide (CID 147955389) is N-(3-cyano-4-fluorophenyl)-4-(4-hydroxy-2,2-dimethylbutyl)sulfonyl-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-(3-cyano-4-fluorophenyl)-4-(4-hydroxy-2,2-dimethylbutyl)sulfonyl-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-(3-cyano-4-fluorophenyl)-4-(4-hydroxy-2,2-dimethylbutyl)sulfonyl-1-methylpyrrole-2-carboxamide is Cn1cc(S(=O)(=O)CC(C)(C)CCO)cc1C(=O)Nc1ccc(F)c(C#N)c1.
What is the InChIKey of N-(3-cyano-4-fluorophenyl)-4-(4-hydroxy-2,2-dimethylbutyl)sulfonyl-1-methylpyrrole-2-carboxamide?
The InChIKey is IOKVPQGJYWTYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O4S/c1-19(2,6-7-24)12-28(26,27)15-9-17(23(3)11-15)18(25)22-14-4-5-16(20)13(8-14)10-21/h4-5,8-9,11,24H,6-7,12H2,1-3H3,(H,22,25).
What are the key properties of N-(3-cyano-4-fluorophenyl)-4-(4-hydroxy-2,2-dimethylbutyl)sulfonyl-1-methylpyrrole-2-carboxamide?
N-(3-cyano-4-fluorophenyl)-4-(4-hydroxy-2,2-dimethylbutyl)sulfonyl-1-methylpyrrole-2-carboxamide has a molecular weight of 407.47 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4-fluorophenyl)-4-(4-hydroxy-2,2-dimethylbutyl)sulfonyl-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 147955389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).