4-tert-butyl-N-[4,5-difluoro-2-(5-methyl-4-pyrrolidin-3-yl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide

C23H27F2N5O2S — CID 24992923

IUPAC4-tert-butyl-N-[4,5-difluoro-2-(5-methyl-4-pyrrolidin-3-yl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide
SMILESCc1nnc(-c2cc(F)c(F)cc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1C1CCNC1
InChIInChI=1S/C23H27F2N5O2S/c1-14-27-28-22(30(14)16-9-10-26-13-16)18-11-19(24)20(25)12-21(18)29-33(31,32)17-7-5-15(6-8-17)23(2,3)4/h5-8,11-12,16,26,29H,9-10,13H2,1-4H3
InChIKeyUWZSCZQIXKLDRA-UHFFFAOYSA-N
MW475.57 g/mol
LogP4.16
Rot. Bonds5

About 4-tert-butyl-N-[4,5-difluoro-2-(5-methyl-4-pyrrolidin-3-yl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide

4-tert-butyl-N-[4,5-difluoro-2-(5-methyl-4-pyrrolidin-3-yl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide (PubChem CID 24992923) has the molecular formula C23H27F2N5O2S and a molecular weight of 475.57 g/mol. Its IUPAC name is 4-tert-butyl-N-[4,5-difluoro-2-(5-methyl-4-pyrrolidin-3-yl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4,5-difluoro-2-(5-methyl-4-pyrrolidin-3-yl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide
PubChem CID24992923
Molecular FormulaC23H27F2N5O2S
Molecular Weight475.57 g/mol
Exact Mass475.19
IUPAC Name4-tert-butyl-N-[4,5-difluoro-2-(5-methyl-4-pyrrolidin-3-yl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide
SMILESCc1nnc(-c2cc(F)c(F)cc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1C1CCNC1
InChIInChI=1S/C23H27F2N5O2S/c1-14-27-28-22(30(14)16-9-10-26-13-16)18-11-19(24)20(25)12-21(18)29-33(31,32)17-7-5-15(6-8-17)23(2,3)4/h5-8,11-12,16,26,29H,9-10,13H2,1-4H3
InChIKeyUWZSCZQIXKLDRA-UHFFFAOYSA-N
XLogP4.16
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4,5-difluoro-2-(5-methyl-4-pyrrolidin-3-yl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[4,5-difluoro-2-(5-methyl-4-pyrrolidin-3-yl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide (CID 24992923) is 4-tert-butyl-N-[4,5-difluoro-2-(5-methyl-4-pyrrolidin-3-yl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[4,5-difluoro-2-(5-methyl-4-pyrrolidin-3-yl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[4,5-difluoro-2-(5-methyl-4-pyrrolidin-3-yl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide is Cc1nnc(-c2cc(F)c(F)cc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1C1CCNC1.
What is the InChIKey of 4-tert-butyl-N-[4,5-difluoro-2-(5-methyl-4-pyrrolidin-3-yl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide?
The InChIKey is UWZSCZQIXKLDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N5O2S/c1-14-27-28-22(30(14)16-9-10-26-13-16)18-11-19(24)20(25)12-21(18)29-33(31,32)17-7-5-15(6-8-17)23(2,3)4/h5-8,11-12,16,26,29H,9-10,13H2,1-4H3.
What are the key properties of 4-tert-butyl-N-[4,5-difluoro-2-(5-methyl-4-pyrrolidin-3-yl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide?
4-tert-butyl-N-[4,5-difluoro-2-(5-methyl-4-pyrrolidin-3-yl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide has a molecular weight of 475.57 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4,5-difluoro-2-(5-methyl-4-pyrrolidin-3-yl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 24992923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).