N-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide

C21H20FN3O4S — CID 20963962

IUPACN-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESCc1cc(CNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C21H20FN3O4S/c1-13-10-15(14(2)25(13)17-6-4-16(22)5-7-17)12-23-30(27,28)18-8-9-19-20(11-18)29-21(26)24(19)3/h4-11,23H,12H2,1-3H3
InChIKeyODJGFGUICCPNQA-UHFFFAOYSA-N
MW429.47 g/mol
LogP3.16
Rot. Bonds5

About N-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide

N-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide (PubChem CID 20963962) has the molecular formula C21H20FN3O4S and a molecular weight of 429.47 g/mol. Its IUPAC name is N-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound NameN-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
PubChem CID20963962
Molecular FormulaC21H20FN3O4S
Molecular Weight429.47 g/mol
Exact Mass429.12
IUPAC NameN-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESCc1cc(CNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C21H20FN3O4S/c1-13-10-15(14(2)25(13)17-6-4-16(22)5-7-17)12-23-30(27,28)18-8-9-19-20(11-18)29-21(26)24(19)3/h4-11,23H,12H2,1-3H3
InChIKeyODJGFGUICCPNQA-UHFFFAOYSA-N
XLogP3.16
TPSA86.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of N-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide (CID 20963962) is N-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for N-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for N-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide is Cc1cc(CNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of N-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The InChIKey is ODJGFGUICCPNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4S/c1-13-10-15(14(2)25(13)17-6-4-16(22)5-7-17)12-23-30(27,28)18-8-9-19-20(11-18)29-21(26)24(19)3/h4-11,23H,12H2,1-3H3.
What are the key properties of N-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
N-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide has a molecular weight of 429.47 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 20963962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).