4-tert-butyl-N-[4-chloro-2-[4-[(dimethylamino)methyl]triazol-1-yl]phenyl]benzenesulfonamide

C21H26ClN5O2S — CID 25134396

IUPAC4-tert-butyl-N-[4-chloro-2-[4-[(dimethylamino)methyl]triazol-1-yl]phenyl]benzenesulfonamide
SMILESCN(C)Cc1cn(-c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nn1
InChIInChI=1S/C21H26ClN5O2S/c1-21(2,3)15-6-9-18(10-7-15)30(28,29)24-19-11-8-16(22)12-20(19)27-14-17(23-25-27)13-26(4)5/h6-12,14,24H,13H2,1-5H3
InChIKeyCWCWCXKQGASMSN-UHFFFAOYSA-N
MW447.99 g/mol
LogP4.08
Rot. Bonds6

About 4-tert-butyl-N-[4-chloro-2-[4-[(dimethylamino)methyl]triazol-1-yl]phenyl]benzenesulfonamide

4-tert-butyl-N-[4-chloro-2-[4-[(dimethylamino)methyl]triazol-1-yl]phenyl]benzenesulfonamide (PubChem CID 25134396) has the molecular formula C21H26ClN5O2S and a molecular weight of 447.99 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-chloro-2-[4-[(dimethylamino)methyl]triazol-1-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-chloro-2-[4-[(dimethylamino)methyl]triazol-1-yl]phenyl]benzenesulfonamide
PubChem CID25134396
Molecular FormulaC21H26ClN5O2S
Molecular Weight447.99 g/mol
Exact Mass447.15
IUPAC Name4-tert-butyl-N-[4-chloro-2-[4-[(dimethylamino)methyl]triazol-1-yl]phenyl]benzenesulfonamide
SMILESCN(C)Cc1cn(-c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nn1
InChIInChI=1S/C21H26ClN5O2S/c1-21(2,3)15-6-9-18(10-7-15)30(28,29)24-19-11-8-16(22)12-20(19)27-14-17(23-25-27)13-26(4)5/h6-12,14,24H,13H2,1-5H3
InChIKeyCWCWCXKQGASMSN-UHFFFAOYSA-N
XLogP4.08
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.99
LogP ≤ 54.08
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-[4-[(dimethylamino)methyl]triazol-1-yl]phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[4-chloro-2-[4-[(dimethylamino)methyl]triazol-1-yl]phenyl]benzenesulfonamide (CID 25134396) is 4-tert-butyl-N-[4-chloro-2-[4-[(dimethylamino)methyl]triazol-1-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[4-chloro-2-[4-[(dimethylamino)methyl]triazol-1-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[4-chloro-2-[4-[(dimethylamino)methyl]triazol-1-yl]phenyl]benzenesulfonamide is CN(C)Cc1cn(-c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nn1.
What is the InChIKey of 4-tert-butyl-N-[4-chloro-2-[4-[(dimethylamino)methyl]triazol-1-yl]phenyl]benzenesulfonamide?
The InChIKey is CWCWCXKQGASMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O2S/c1-21(2,3)15-6-9-18(10-7-15)30(28,29)24-19-11-8-16(22)12-20(19)27-14-17(23-25-27)13-26(4)5/h6-12,14,24H,13H2,1-5H3.
What are the key properties of 4-tert-butyl-N-[4-chloro-2-[4-[(dimethylamino)methyl]triazol-1-yl]phenyl]benzenesulfonamide?
4-tert-butyl-N-[4-chloro-2-[4-[(dimethylamino)methyl]triazol-1-yl]phenyl]benzenesulfonamide has a molecular weight of 447.99 g/mol, XLogP of 4.08, 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-[4-[(dimethylamino)methyl]triazol-1-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 25134396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).