N-(3-cyano-4-fluorophenyl)-3-[(3S)-3-hydroxy-2-methylhex-5-enoxy]-1-methyl-4-sulfamoylpyrrole-2-carboxamide

C20H23FN4O5S — CID 155062071

IUPACN-(3-cyano-4-fluorophenyl)-3-[(3S)-3-hydroxy-2-methylhex-5-enoxy]-1-methyl-4-sulfamoylpyrrole-2-carboxamide
SMILESC=CC[C@H](O)C(C)COc1c(S(N)(=O)=O)cn(C)c1C(=O)Nc1ccc(F)c(C#N)c1
InChIInChI=1S/C20H23FN4O5S/c1-4-5-16(26)12(2)11-30-19-17(31(23,28)29)10-25(3)18(19)20(27)24-14-6-7-15(21)13(8-14)9-22/h4,6-8,10,12,16,26H,1,5,11H2,2-3H3,(H,24,27)(H2,23,28,29)/t12?,16-/m0/s1
InChIKeyDRNWSSHUKJLCTA-INSVYWFGSA-N
MW450.49 g/mol
LogP1.89
Rot. Bonds9

About N-(3-cyano-4-fluorophenyl)-3-[(3S)-3-hydroxy-2-methylhex-5-enoxy]-1-methyl-4-sulfamoylpyrrole-2-carboxamide

N-(3-cyano-4-fluorophenyl)-3-[(3S)-3-hydroxy-2-methylhex-5-enoxy]-1-methyl-4-sulfamoylpyrrole-2-carboxamide (PubChem CID 155062071) has the molecular formula C20H23FN4O5S and a molecular weight of 450.49 g/mol. Its IUPAC name is N-(3-cyano-4-fluorophenyl)-3-[(3S)-3-hydroxy-2-methylhex-5-enoxy]-1-methyl-4-sulfamoylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-4-fluorophenyl)-3-[(3S)-3-hydroxy-2-methylhex-5-enoxy]-1-methyl-4-sulfamoylpyrrole-2-carboxamide
PubChem CID155062071
Molecular FormulaC20H23FN4O5S
Molecular Weight450.49 g/mol
Exact Mass450.14
IUPAC NameN-(3-cyano-4-fluorophenyl)-3-[(3S)-3-hydroxy-2-methylhex-5-enoxy]-1-methyl-4-sulfamoylpyrrole-2-carboxamide
SMILESC=CC[C@H](O)C(C)COc1c(S(N)(=O)=O)cn(C)c1C(=O)Nc1ccc(F)c(C#N)c1
InChIInChI=1S/C20H23FN4O5S/c1-4-5-16(26)12(2)11-30-19-17(31(23,28)29)10-25(3)18(19)20(27)24-14-6-7-15(21)13(8-14)9-22/h4,6-8,10,12,16,26H,1,5,11H2,2-3H3,(H,24,27)(H2,23,28,29)/t12?,16-/m0/s1
InChIKeyDRNWSSHUKJLCTA-INSVYWFGSA-N
XLogP1.89
TPSA147.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[5-[(3-cyano-4-fluorophenyl)carbamoyl]-4-[(3R)-3-hydroxy-2-methylpent-4-enoxy]-1-methylpyrrol-3-yl]sulfonyl-methylidyneazanium
CID 154682286
N-(3-cyano-4-fluorophenyl)-3-[[(1S)-1-(hydroxymethyl)-2-methylidenecyclopropyl]methoxy]-1-methyl-4-sulfamoylpyrrole-2-carboxamide
CID 155062092
N-(3-cyano-4-fluorophenyl)-3-fluoro-1-methyl-4-sulfamoylpyrrole-2-carboxamide
CID 144745454
N-(3-cyano-4-fluorophenyl)-1-methyl-3-(2-methylhex-5-enoxy)-4-sulfinamoylpyrrole-2-carboxamide
CID 154682030
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-[(3R)-5,5-difluoro-3-hydroxypent-4-enoxy]-1-methyl-4-(methylideneamino)sulfonylpyrrole-2-carboxamide
CID 155061945
[(2S)-2-[[2-[(3,4-difluorophenyl)carbamoyl]-1-methyl-4-sulfamoylpyrrol-3-yl]oxymethyl]-4,4,4-trifluoro-3-hydroxybutylidyne]sulfanium
CID 162614474
3-bromo-N-(3-cyano-4-fluorophenyl)-4-[[(2R)-1-hydroxybut-3-en-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 155060306
N-(3-cyano-4-fluorophenyl)-3-[(4R)-4-hydroxyhex-5-enyl]-1-methyl-4-(methylideneamino)sulfonylpyrrole-2-carboxamide
CID 154682292
N-(3-cyano-4-fluorophenyl)-1-methyl-4-sulfamoylpyrrole-2-carboxamide
CID 126493643
N-(3-cyano-4-fluorophenyl)-3-(1-hydroxybut-3-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 154682328
4-(butan-2-ylsulfamoyl)-N-(3-cyano-4-fluorophenyl)-1-methylpyrrole-2-carboxamide
CID 123773962

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-fluorophenyl)-3-[(3S)-3-hydroxy-2-methylhex-5-enoxy]-1-methyl-4-sulfamoylpyrrole-2-carboxamide?
The IUPAC name of N-(3-cyano-4-fluorophenyl)-3-[(3S)-3-hydroxy-2-methylhex-5-enoxy]-1-methyl-4-sulfamoylpyrrole-2-carboxamide (CID 155062071) is N-(3-cyano-4-fluorophenyl)-3-[(3S)-3-hydroxy-2-methylhex-5-enoxy]-1-methyl-4-sulfamoylpyrrole-2-carboxamide.
What is the SMILES notation for N-(3-cyano-4-fluorophenyl)-3-[(3S)-3-hydroxy-2-methylhex-5-enoxy]-1-methyl-4-sulfamoylpyrrole-2-carboxamide?
The canonical SMILES for N-(3-cyano-4-fluorophenyl)-3-[(3S)-3-hydroxy-2-methylhex-5-enoxy]-1-methyl-4-sulfamoylpyrrole-2-carboxamide is C=CC[C@H](O)C(C)COc1c(S(N)(=O)=O)cn(C)c1C(=O)Nc1ccc(F)c(C#N)c1.
What is the InChIKey of N-(3-cyano-4-fluorophenyl)-3-[(3S)-3-hydroxy-2-methylhex-5-enoxy]-1-methyl-4-sulfamoylpyrrole-2-carboxamide?
The InChIKey is DRNWSSHUKJLCTA-INSVYWFGSA-N. The full InChI is InChI=1S/C20H23FN4O5S/c1-4-5-16(26)12(2)11-30-19-17(31(23,28)29)10-25(3)18(19)20(27)24-14-6-7-15(21)13(8-14)9-22/h4,6-8,10,12,16,26H,1,5,11H2,2-3H3,(H,24,27)(H2,23,28,29)/t12?,16-/m0/s1.
What are the key properties of N-(3-cyano-4-fluorophenyl)-3-[(3S)-3-hydroxy-2-methylhex-5-enoxy]-1-methyl-4-sulfamoylpyrrole-2-carboxamide?
N-(3-cyano-4-fluorophenyl)-3-[(3S)-3-hydroxy-2-methylhex-5-enoxy]-1-methyl-4-sulfamoylpyrrole-2-carboxamide has a molecular weight of 450.49 g/mol, XLogP of 1.89, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4-fluorophenyl)-3-[(3S)-3-hydroxy-2-methylhex-5-enoxy]-1-methyl-4-sulfamoylpyrrole-2-carboxamide is sourced from PubChem (CID 155062071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).