N-benzyl-5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,2-dimethylpyrrole-3-sulfonamide

C22H20FN3O2S2 — CID 53035453

IUPACN-benzyl-5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,2-dimethylpyrrole-3-sulfonamide
SMILESCc1c(S(=O)(=O)NCc2ccccc2)cc(-c2nc(-c3ccc(F)cc3)cs2)n1C
InChIInChI=1S/C22H20FN3O2S2/c1-15-21(30(27,28)24-13-16-6-4-3-5-7-16)12-20(26(15)2)22-25-19(14-29-22)17-8-10-18(23)11-9-17/h3-12,14,24H,13H2,1-2H3
InChIKeyVIZYVFXZGRDHPW-UHFFFAOYSA-N
MW441.55 g/mol
LogP4.74
Rot. Bonds6

About N-benzyl-5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,2-dimethylpyrrole-3-sulfonamide

N-benzyl-5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,2-dimethylpyrrole-3-sulfonamide (PubChem CID 53035453) has the molecular formula C22H20FN3O2S2 and a molecular weight of 441.55 g/mol. Its IUPAC name is N-benzyl-5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,2-dimethylpyrrole-3-sulfonamide.

Molecular Properties

Compound NameN-benzyl-5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,2-dimethylpyrrole-3-sulfonamide
PubChem CID53035453
Molecular FormulaC22H20FN3O2S2
Molecular Weight441.55 g/mol
Exact Mass441.10
IUPAC NameN-benzyl-5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,2-dimethylpyrrole-3-sulfonamide
SMILESCc1c(S(=O)(=O)NCc2ccccc2)cc(-c2nc(-c3ccc(F)cc3)cs2)n1C
InChIInChI=1S/C22H20FN3O2S2/c1-15-21(30(27,28)24-13-16-6-4-3-5-7-16)12-20(26(15)2)22-25-19(14-29-22)17-8-10-18(23)11-9-17/h3-12,14,24H,13H2,1-2H3
InChIKeyVIZYVFXZGRDHPW-UHFFFAOYSA-N
XLogP4.74
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,2-dimethylpyrrole-3-sulfonamide?
The IUPAC name of N-benzyl-5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,2-dimethylpyrrole-3-sulfonamide (CID 53035453) is N-benzyl-5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,2-dimethylpyrrole-3-sulfonamide.
What is the SMILES notation for N-benzyl-5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,2-dimethylpyrrole-3-sulfonamide?
The canonical SMILES for N-benzyl-5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,2-dimethylpyrrole-3-sulfonamide is Cc1c(S(=O)(=O)NCc2ccccc2)cc(-c2nc(-c3ccc(F)cc3)cs2)n1C.
What is the InChIKey of N-benzyl-5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,2-dimethylpyrrole-3-sulfonamide?
The InChIKey is VIZYVFXZGRDHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2S2/c1-15-21(30(27,28)24-13-16-6-4-3-5-7-16)12-20(26(15)2)22-25-19(14-29-22)17-8-10-18(23)11-9-17/h3-12,14,24H,13H2,1-2H3.
What are the key properties of N-benzyl-5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,2-dimethylpyrrole-3-sulfonamide?
N-benzyl-5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,2-dimethylpyrrole-3-sulfonamide has a molecular weight of 441.55 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,2-dimethylpyrrole-3-sulfonamide is sourced from PubChem (CID 53035453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).