4-tert-butyl-N-[(1-pyridin-3-yltriazol-4-yl)methyl]benzenesulfonamide

C18H21N5O2S — CID 121198210

IUPAC4-tert-butyl-N-[(1-pyridin-3-yltriazol-4-yl)methyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)NCc2cn(-c3cccnc3)nn2)cc1
InChIInChI=1S/C18H21N5O2S/c1-18(2,3)14-6-8-17(9-7-14)26(24,25)20-11-15-13-23(22-21-15)16-5-4-10-19-12-16/h4-10,12-13,20H,11H2,1-3H3
InChIKeyHLZHIOXGBWRHNE-UHFFFAOYSA-N
MW371.47 g/mol
LogP2.44
Rot. Bonds5

About 4-tert-butyl-N-[(1-pyridin-3-yltriazol-4-yl)methyl]benzenesulfonamide

4-tert-butyl-N-[(1-pyridin-3-yltriazol-4-yl)methyl]benzenesulfonamide (PubChem CID 121198210) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is 4-tert-butyl-N-[(1-pyridin-3-yltriazol-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(1-pyridin-3-yltriazol-4-yl)methyl]benzenesulfonamide
PubChem CID121198210
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC Name4-tert-butyl-N-[(1-pyridin-3-yltriazol-4-yl)methyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)NCc2cn(-c3cccnc3)nn2)cc1
InChIInChI=1S/C18H21N5O2S/c1-18(2,3)14-6-8-17(9-7-14)26(24,25)20-11-15-13-23(22-21-15)16-5-4-10-19-12-16/h4-10,12-13,20H,11H2,1-3H3
InChIKeyHLZHIOXGBWRHNE-UHFFFAOYSA-N
XLogP2.44
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 52.44
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-[(1-pyridin-3-yltriazol-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[(1-pyridin-3-yltriazol-4-yl)methyl]benzenesulfonamide (CID 121198210) is 4-tert-butyl-N-[(1-pyridin-3-yltriazol-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[(1-pyridin-3-yltriazol-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[(1-pyridin-3-yltriazol-4-yl)methyl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)NCc2cn(-c3cccnc3)nn2)cc1.
What is the InChIKey of 4-tert-butyl-N-[(1-pyridin-3-yltriazol-4-yl)methyl]benzenesulfonamide?
The InChIKey is HLZHIOXGBWRHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-18(2,3)14-6-8-17(9-7-14)26(24,25)20-11-15-13-23(22-21-15)16-5-4-10-19-12-16/h4-10,12-13,20H,11H2,1-3H3.
What are the key properties of 4-tert-butyl-N-[(1-pyridin-3-yltriazol-4-yl)methyl]benzenesulfonamide?
4-tert-butyl-N-[(1-pyridin-3-yltriazol-4-yl)methyl]benzenesulfonamide has a molecular weight of 371.47 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(1-pyridin-3-yltriazol-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 121198210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).