N-(3,4-difluorophenyl)-1-methyl-3-[(E)-prop-1-enyl]-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)pyrrole-2-carboxamide

C18H18F5N3O3S — CID 139462791

IUPACN-(3,4-difluorophenyl)-1-methyl-3-[(E)-prop-1-enyl]-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)pyrrole-2-carboxamide
SMILESC/C=C/c1c(S(=O)(=O)NC(C)C(F)(F)F)cn(C)c1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C18H18F5N3O3S/c1-4-5-12-15(30(28,29)25-10(2)18(21,22)23)9-26(3)16(12)17(27)24-11-6-7-13(19)14(20)8-11/h4-10,25H,1-3H3,(H,24,27)/b5-4+
InChIKeyPJNQIMZMZRRENI-SNAWJCMRSA-N
MW451.42 g/mol
LogP3.82
Rot. Bonds6

About N-(3,4-difluorophenyl)-1-methyl-3-[(E)-prop-1-enyl]-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)pyrrole-2-carboxamide

N-(3,4-difluorophenyl)-1-methyl-3-[(E)-prop-1-enyl]-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)pyrrole-2-carboxamide (PubChem CID 139462791) has the molecular formula C18H18F5N3O3S and a molecular weight of 451.42 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-1-methyl-3-[(E)-prop-1-enyl]-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-1-methyl-3-[(E)-prop-1-enyl]-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)pyrrole-2-carboxamide
PubChem CID139462791
Molecular FormulaC18H18F5N3O3S
Molecular Weight451.42 g/mol
Exact Mass451.10
IUPAC NameN-(3,4-difluorophenyl)-1-methyl-3-[(E)-prop-1-enyl]-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)pyrrole-2-carboxamide
SMILESC/C=C/c1c(S(=O)(=O)NC(C)C(F)(F)F)cn(C)c1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C18H18F5N3O3S/c1-4-5-12-15(30(28,29)25-10(2)18(21,22)23)9-26(3)16(12)17(27)24-11-6-7-13(19)14(20)8-11/h4-10,25H,1-3H3,(H,24,27)/b5-4+
InChIKeyPJNQIMZMZRRENI-SNAWJCMRSA-N
XLogP3.82
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[but-3-enyl-[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-N-(3,4-difluorophenyl)-1-methyl-3-[(E)-prop-1-enyl]pyrrole-2-carboxamide
CID 140762589
3-chloro-N-(3,4-difluorophenyl)-1-methyl-4-[(1,1,1-trifluoropropan-2-ylamino)sulfamoyl]pyrrole-2-carboxamide
CID 162609065
N-(3-bromo-4-fluorophenyl)-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
CID 121294938
2-[[5-[(3,4-difluorophenyl)carbamoyl]-4-fluoro-1-methylpyrrol-3-yl]sulfonylamino]-3-methoxybutanoic acid
CID 139462792
1-(2,2-difluoroethyl)-N-[3-(difluoromethyl)-4-fluorophenyl]-3-fluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
CID 178045885
3-chloro-N-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-methyl-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)pyrrole-2-carboxamide
CID 123270381
N-(4-fluoro-3-methylphenyl)-1-methyl-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide;sulfane
CID 159175155
3-chloro-N-(3-cyano-4-fluorophenyl)-1-propan-2-yl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
CID 121294898
N-(3,4-difluorophenyl)-2,6-difluoro-3-(propan-2-ylsulfamoyl)benzamide
CID 90075291
N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,5-dimethyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
CID 121294824
3-chloro-N-(2-cyano-4-pyridinyl)-1-methyl-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)pyrrole-2-carboxamide
CID 123670491
[(2S)-2-[[2-[(3,4-difluorophenyl)carbamoyl]-1-methyl-4-sulfamoylpyrrol-3-yl]oxymethyl]-4,4,4-trifluoro-3-hydroxybutylidyne]sulfanium
CID 162614474

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-1-methyl-3-[(E)-prop-1-enyl]-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)pyrrole-2-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-1-methyl-3-[(E)-prop-1-enyl]-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)pyrrole-2-carboxamide (CID 139462791) is N-(3,4-difluorophenyl)-1-methyl-3-[(E)-prop-1-enyl]-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)pyrrole-2-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-1-methyl-3-[(E)-prop-1-enyl]-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)pyrrole-2-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-1-methyl-3-[(E)-prop-1-enyl]-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)pyrrole-2-carboxamide is C/C=C/c1c(S(=O)(=O)NC(C)C(F)(F)F)cn(C)c1C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of N-(3,4-difluorophenyl)-1-methyl-3-[(E)-prop-1-enyl]-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)pyrrole-2-carboxamide?
The InChIKey is PJNQIMZMZRRENI-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H18F5N3O3S/c1-4-5-12-15(30(28,29)25-10(2)18(21,22)23)9-26(3)16(12)17(27)24-11-6-7-13(19)14(20)8-11/h4-10,25H,1-3H3,(H,24,27)/b5-4+.
What are the key properties of N-(3,4-difluorophenyl)-1-methyl-3-[(E)-prop-1-enyl]-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)pyrrole-2-carboxamide?
N-(3,4-difluorophenyl)-1-methyl-3-[(E)-prop-1-enyl]-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)pyrrole-2-carboxamide has a molecular weight of 451.42 g/mol, XLogP of 3.82, 6 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-methyl-3-[(E)-prop-1-enyl]-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)pyrrole-2-carboxamide is sourced from PubChem (CID 139462791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).