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

C24H29ClFN5O2S — CID 24992253

IUPAC4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
SMILESCn1c(CN2CCCC2)nnc1-c1cc(Cl)c(F)cc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H29ClFN5O2S/c1-24(2,3)16-7-9-17(10-8-16)34(32,33)29-21-14-20(26)19(25)13-18(21)23-28-27-22(30(23)4)15-31-11-5-6-12-31/h7-10,13-14,29H,5-6,11-12,15H2,1-4H3
InChIKeyUBSFFOBUOAGURO-UHFFFAOYSA-N
MW506.05 g/mol
LogP4.97
Rot. Bonds6

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

4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide (PubChem CID 24992253) has the molecular formula C24H29ClFN5O2S and a molecular weight of 506.05 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
PubChem CID24992253
Molecular FormulaC24H29ClFN5O2S
Molecular Weight506.05 g/mol
Exact Mass505.17
IUPAC Name4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
SMILESCn1c(CN2CCCC2)nnc1-c1cc(Cl)c(F)cc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H29ClFN5O2S/c1-24(2,3)16-7-9-17(10-8-16)34(32,33)29-21-14-20(26)19(25)13-18(21)23-28-27-22(30(23)4)15-31-11-5-6-12-31/h7-10,13-14,29H,5-6,11-12,15H2,1-4H3
InChIKeyUBSFFOBUOAGURO-UHFFFAOYSA-N
XLogP4.97
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.05
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide (CID 24992253) is 4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide is Cn1c(CN2CCCC2)nnc1-c1cc(Cl)c(F)cc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
The InChIKey is UBSFFOBUOAGURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClFN5O2S/c1-24(2,3)16-7-9-17(10-8-16)34(32,33)29-21-14-20(26)19(25)13-18(21)23-28-27-22(30(23)4)15-31-11-5-6-12-31/h7-10,13-14,29H,5-6,11-12,15H2,1-4H3.
What are the key properties of 4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide has a molecular weight of 506.05 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 24992253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).