N-[4-[[5-(2,4-dimethoxybenzoyl)-1-methylpyrrol-2-yl]methyl]-3-fluorophenyl]methanesulfonamide

C22H23FN2O5S — CID 139878124

IUPACN-[4-[[5-(2,4-dimethoxybenzoyl)-1-methylpyrrol-2-yl]methyl]-3-fluorophenyl]methanesulfonamide
SMILESCOc1ccc(C(=O)c2ccc(Cc3ccc(NS(C)(=O)=O)cc3F)n2C)c(OC)c1
InChIInChI=1S/C22H23FN2O5S/c1-25-16(11-14-5-6-15(12-19(14)23)24-31(4,27)28)7-10-20(25)22(26)18-9-8-17(29-2)13-21(18)30-3/h5-10,12-13,24H,11H2,1-4H3
InChIKeyAPQPFHCXZQJKQF-UHFFFAOYSA-N
MW446.50 g/mol
LogP3.37
Rot. Bonds8

About N-[4-[[5-(2,4-dimethoxybenzoyl)-1-methylpyrrol-2-yl]methyl]-3-fluorophenyl]methanesulfonamide

N-[4-[[5-(2,4-dimethoxybenzoyl)-1-methylpyrrol-2-yl]methyl]-3-fluorophenyl]methanesulfonamide (PubChem CID 139878124) has the molecular formula C22H23FN2O5S and a molecular weight of 446.50 g/mol. Its IUPAC name is N-[4-[[5-(2,4-dimethoxybenzoyl)-1-methylpyrrol-2-yl]methyl]-3-fluorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[5-(2,4-dimethoxybenzoyl)-1-methylpyrrol-2-yl]methyl]-3-fluorophenyl]methanesulfonamide
PubChem CID139878124
Molecular FormulaC22H23FN2O5S
Molecular Weight446.50 g/mol
Exact Mass446.13
IUPAC NameN-[4-[[5-(2,4-dimethoxybenzoyl)-1-methylpyrrol-2-yl]methyl]-3-fluorophenyl]methanesulfonamide
SMILESCOc1ccc(C(=O)c2ccc(Cc3ccc(NS(C)(=O)=O)cc3F)n2C)c(OC)c1
InChIInChI=1S/C22H23FN2O5S/c1-25-16(11-14-5-6-15(12-19(14)23)24-31(4,27)28)7-10-20(25)22(26)18-9-8-17(29-2)13-21(18)30-3/h5-10,12-13,24H,11H2,1-4H3
InChIKeyAPQPFHCXZQJKQF-UHFFFAOYSA-N
XLogP3.37
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-(2,4-dimethoxybenzoyl)-1-methylpyrrol-2-yl]methyl]-3-fluorophenyl]methanesulfonamide?
The IUPAC name of N-[4-[[5-(2,4-dimethoxybenzoyl)-1-methylpyrrol-2-yl]methyl]-3-fluorophenyl]methanesulfonamide (CID 139878124) is N-[4-[[5-(2,4-dimethoxybenzoyl)-1-methylpyrrol-2-yl]methyl]-3-fluorophenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[[5-(2,4-dimethoxybenzoyl)-1-methylpyrrol-2-yl]methyl]-3-fluorophenyl]methanesulfonamide?
The canonical SMILES for N-[4-[[5-(2,4-dimethoxybenzoyl)-1-methylpyrrol-2-yl]methyl]-3-fluorophenyl]methanesulfonamide is COc1ccc(C(=O)c2ccc(Cc3ccc(NS(C)(=O)=O)cc3F)n2C)c(OC)c1.
What is the InChIKey of N-[4-[[5-(2,4-dimethoxybenzoyl)-1-methylpyrrol-2-yl]methyl]-3-fluorophenyl]methanesulfonamide?
The InChIKey is APQPFHCXZQJKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O5S/c1-25-16(11-14-5-6-15(12-19(14)23)24-31(4,27)28)7-10-20(25)22(26)18-9-8-17(29-2)13-21(18)30-3/h5-10,12-13,24H,11H2,1-4H3.
What are the key properties of N-[4-[[5-(2,4-dimethoxybenzoyl)-1-methylpyrrol-2-yl]methyl]-3-fluorophenyl]methanesulfonamide?
N-[4-[[5-(2,4-dimethoxybenzoyl)-1-methylpyrrol-2-yl]methyl]-3-fluorophenyl]methanesulfonamide has a molecular weight of 446.50 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-(2,4-dimethoxybenzoyl)-1-methylpyrrol-2-yl]methyl]-3-fluorophenyl]methanesulfonamide is sourced from PubChem (CID 139878124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).