N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(prop-2-ynylsulfamoyl)pyrrole-2-carboxamide

C17H17F2N3O3S — CID 130421398

IUPACN-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(prop-2-ynylsulfamoyl)pyrrole-2-carboxamide
SMILESC#CCNS(=O)(=O)c1c(C)c(C(=O)Nc2ccc(F)c(F)c2)n(C)c1C
InChIInChI=1S/C17H17F2N3O3S/c1-5-8-20-26(24,25)16-10(2)15(22(4)11(16)3)17(23)21-12-6-7-13(18)14(19)9-12/h1,6-7,9,20H,8H2,2-4H3,(H,21,23)
InChIKeyDBNVQKDEFBUMKB-UHFFFAOYSA-N
MW381.40 g/mol
LogP2.08
Rot. Bonds5

About N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(prop-2-ynylsulfamoyl)pyrrole-2-carboxamide

N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(prop-2-ynylsulfamoyl)pyrrole-2-carboxamide (PubChem CID 130421398) has the molecular formula C17H17F2N3O3S and a molecular weight of 381.40 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(prop-2-ynylsulfamoyl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(prop-2-ynylsulfamoyl)pyrrole-2-carboxamide
PubChem CID130421398
Molecular FormulaC17H17F2N3O3S
Molecular Weight381.40 g/mol
Exact Mass381.10
IUPAC NameN-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(prop-2-ynylsulfamoyl)pyrrole-2-carboxamide
SMILESC#CCNS(=O)(=O)c1c(C)c(C(=O)Nc2ccc(F)c(F)c2)n(C)c1C
InChIInChI=1S/C17H17F2N3O3S/c1-5-8-20-26(24,25)16-10(2)15(22(4)11(16)3)17(23)21-12-6-7-13(18)14(19)9-12/h1,6-7,9,20H,8H2,2-4H3,(H,21,23)
InChIKeyDBNVQKDEFBUMKB-UHFFFAOYSA-N
XLogP2.08
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-difluorophenyl)-4-(prop-2-ynylsulfamoyl)benzamide
CID 33314597
N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(2-oxopropanoyl)pyrrole-2-carboxamide
CID 130421423
4-acetyl-N-(3,4-difluorophenyl)-3,5-dimethyl-1-prop-2-ynylpyrrole-2-carboxamide
CID 146512539
N-(3-fluoro-4-methylphenyl)-4-(prop-2-ynylsulfamoyl)benzamide
CID 33314755
2-[5-[(3,4-difluorophenyl)carbamoyl]-2,4-dimethyl-1-prop-2-ynylpyrrol-3-yl]-2-oxoacetic acid
CID 146512538
5-[2-(3,4-difluoroanilino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450352
4-[2-[[(2Z)-2-amino-2-hydrazinylideneethyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide
CID 130421477
3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]propyl dihydrogen phosphate
CID 146512569
N-(4-fluoro-3-methylphenyl)-4-[2-[[(2R)-1-hydroxy-2-methylbut-3-yn-2-yl]amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide
CID 163953287
N-(3-cyano-4-fluorophenyl)-3-fluoro-1,5-dimethyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
CID 121294819
N-(3-cyano-4-fluorophenyl)-1,3-dimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide
CID 155177113
N-(6-fluoro-3-pyridinyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide
CID 130408508

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(prop-2-ynylsulfamoyl)pyrrole-2-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(prop-2-ynylsulfamoyl)pyrrole-2-carboxamide (CID 130421398) is N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(prop-2-ynylsulfamoyl)pyrrole-2-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(prop-2-ynylsulfamoyl)pyrrole-2-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(prop-2-ynylsulfamoyl)pyrrole-2-carboxamide is C#CCNS(=O)(=O)c1c(C)c(C(=O)Nc2ccc(F)c(F)c2)n(C)c1C.
What is the InChIKey of N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(prop-2-ynylsulfamoyl)pyrrole-2-carboxamide?
The InChIKey is DBNVQKDEFBUMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O3S/c1-5-8-20-26(24,25)16-10(2)15(22(4)11(16)3)17(23)21-12-6-7-13(18)14(19)9-12/h1,6-7,9,20H,8H2,2-4H3,(H,21,23).
What are the key properties of N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(prop-2-ynylsulfamoyl)pyrrole-2-carboxamide?
N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(prop-2-ynylsulfamoyl)pyrrole-2-carboxamide has a molecular weight of 381.40 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(prop-2-ynylsulfamoyl)pyrrole-2-carboxamide is sourced from PubChem (CID 130421398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).