4-tert-butyl-N-[4-chloro-2-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]-5-fluorophenyl]benzenesulfonamide

C22H27ClFN5O2S — CID 24995437

IUPAC4-tert-butyl-N-[4-chloro-2-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]-5-fluorophenyl]benzenesulfonamide
SMILESCN(C)Cc1nnc(-c2cc(Cl)c(F)cc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1C
InChIInChI=1S/C22H27ClFN5O2S/c1-22(2,3)14-7-9-15(10-8-14)32(30,31)27-19-12-18(24)17(23)11-16(19)21-26-25-20(29(21)6)13-28(4)5/h7-12,27H,13H2,1-6H3
InChIKeyOCKJFWYEYFFXFZ-UHFFFAOYSA-N
MW480.01 g/mol
LogP4.43
Rot. Bonds6

About 4-tert-butyl-N-[4-chloro-2-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]-5-fluorophenyl]benzenesulfonamide

4-tert-butyl-N-[4-chloro-2-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]-5-fluorophenyl]benzenesulfonamide (PubChem CID 24995437) has the molecular formula C22H27ClFN5O2S and a molecular weight of 480.01 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-chloro-2-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]-5-fluorophenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-chloro-2-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]-5-fluorophenyl]benzenesulfonamide
PubChem CID24995437
Molecular FormulaC22H27ClFN5O2S
Molecular Weight480.01 g/mol
Exact Mass479.16
IUPAC Name4-tert-butyl-N-[4-chloro-2-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]-5-fluorophenyl]benzenesulfonamide
SMILESCN(C)Cc1nnc(-c2cc(Cl)c(F)cc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1C
InChIInChI=1S/C22H27ClFN5O2S/c1-22(2,3)14-7-9-15(10-8-14)32(30,31)27-19-12-18(24)17(23)11-16(19)21-26-25-20(29(21)6)13-28(4)5/h7-12,27H,13H2,1-6H3
InChIKeyOCKJFWYEYFFXFZ-UHFFFAOYSA-N
XLogP4.43
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.01
LogP ≤ 54.43
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-2-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]-5-fluorophenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[4-chloro-2-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]-5-fluorophenyl]benzenesulfonamide (CID 24995437) is 4-tert-butyl-N-[4-chloro-2-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]-5-fluorophenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[4-chloro-2-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]-5-fluorophenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[4-chloro-2-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]-5-fluorophenyl]benzenesulfonamide is CN(C)Cc1nnc(-c2cc(Cl)c(F)cc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1C.
What is the InChIKey of 4-tert-butyl-N-[4-chloro-2-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]-5-fluorophenyl]benzenesulfonamide?
The InChIKey is OCKJFWYEYFFXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClFN5O2S/c1-22(2,3)14-7-9-15(10-8-14)32(30,31)27-19-12-18(24)17(23)11-16(19)21-26-25-20(29(21)6)13-28(4)5/h7-12,27H,13H2,1-6H3.
What are the key properties of 4-tert-butyl-N-[4-chloro-2-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]-5-fluorophenyl]benzenesulfonamide?
4-tert-butyl-N-[4-chloro-2-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]-5-fluorophenyl]benzenesulfonamide has a molecular weight of 480.01 g/mol, XLogP of 4.43, 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-2-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]-5-fluorophenyl]benzenesulfonamide is sourced from PubChem (CID 24995437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).