N-[2-(benzotriazol-1-yl)-5-chloro-3-pyridinyl]-4-tert-butylbenzenesulfonamide

C21H20ClN5O2S — CID 25134571

IUPACN-[2-(benzotriazol-1-yl)-5-chloro-3-pyridinyl]-4-tert-butylbenzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2cc(Cl)cnc2-n2nnc3ccccc32)cc1
InChIInChI=1S/C21H20ClN5O2S/c1-21(2,3)14-8-10-16(11-9-14)30(28,29)25-18-12-15(22)13-23-20(18)27-19-7-5-4-6-17(19)24-26-27/h4-13,25H,1-3H3
InChIKeyZCGHYBMHQTWJTK-UHFFFAOYSA-N
MW441.94 g/mol
LogP4.57
Rot. Bonds4

About N-[2-(benzotriazol-1-yl)-5-chloro-3-pyridinyl]-4-tert-butylbenzenesulfonamide

N-[2-(benzotriazol-1-yl)-5-chloro-3-pyridinyl]-4-tert-butylbenzenesulfonamide (PubChem CID 25134571) has the molecular formula C21H20ClN5O2S and a molecular weight of 441.94 g/mol. Its IUPAC name is N-[2-(benzotriazol-1-yl)-5-chloro-3-pyridinyl]-4-tert-butylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(benzotriazol-1-yl)-5-chloro-3-pyridinyl]-4-tert-butylbenzenesulfonamide
PubChem CID25134571
Molecular FormulaC21H20ClN5O2S
Molecular Weight441.94 g/mol
Exact Mass441.10
IUPAC NameN-[2-(benzotriazol-1-yl)-5-chloro-3-pyridinyl]-4-tert-butylbenzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2cc(Cl)cnc2-n2nnc3ccccc32)cc1
InChIInChI=1S/C21H20ClN5O2S/c1-21(2,3)14-8-10-16(11-9-14)30(28,29)25-18-12-15(22)13-23-20(18)27-19-7-5-4-6-17(19)24-26-27/h4-13,25H,1-3H3
InChIKeyZCGHYBMHQTWJTK-UHFFFAOYSA-N
XLogP4.57
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-(benzotriazol-1-yl)-5-chloro-3-pyridinyl]-4-tert-butylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzotriazol-1-yl)-5-chloro-3-pyridinyl]-4-tert-butylbenzenesulfonamide?
The IUPAC name of N-[2-(benzotriazol-1-yl)-5-chloro-3-pyridinyl]-4-tert-butylbenzenesulfonamide (CID 25134571) is N-[2-(benzotriazol-1-yl)-5-chloro-3-pyridinyl]-4-tert-butylbenzenesulfonamide.
What is the SMILES notation for N-[2-(benzotriazol-1-yl)-5-chloro-3-pyridinyl]-4-tert-butylbenzenesulfonamide?
The canonical SMILES for N-[2-(benzotriazol-1-yl)-5-chloro-3-pyridinyl]-4-tert-butylbenzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2cc(Cl)cnc2-n2nnc3ccccc32)cc1.
What is the InChIKey of N-[2-(benzotriazol-1-yl)-5-chloro-3-pyridinyl]-4-tert-butylbenzenesulfonamide?
The InChIKey is ZCGHYBMHQTWJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O2S/c1-21(2,3)14-8-10-16(11-9-14)30(28,29)25-18-12-15(22)13-23-20(18)27-19-7-5-4-6-17(19)24-26-27/h4-13,25H,1-3H3.
What are the key properties of N-[2-(benzotriazol-1-yl)-5-chloro-3-pyridinyl]-4-tert-butylbenzenesulfonamide?
N-[2-(benzotriazol-1-yl)-5-chloro-3-pyridinyl]-4-tert-butylbenzenesulfonamide has a molecular weight of 441.94 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzotriazol-1-yl)-5-chloro-3-pyridinyl]-4-tert-butylbenzenesulfonamide is sourced from PubChem (CID 25134571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).