N-(2H-benzotriazol-5-yl)-1-phenylmethanesulfonamide

C13H12N4O2S — CID 74225109

IUPACN-(2H-benzotriazol-5-yl)-1-phenylmethanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)Nc1ccc2n[nH]nc2c1
InChIInChI=1S/C13H12N4O2S/c18-20(19,9-10-4-2-1-3-5-10)16-11-6-7-12-13(8-11)15-17-14-12/h1-8,16H,9H2,(H,14,15,17)
InChIKeyUQRNBVSQLMTMPG-UHFFFAOYSA-N
MW288.33 g/mol
LogP1.90
Rot. Bonds4

About N-(2H-benzotriazol-5-yl)-1-phenylmethanesulfonamide

N-(2H-benzotriazol-5-yl)-1-phenylmethanesulfonamide (PubChem CID 74225109) has the molecular formula C13H12N4O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is N-(2H-benzotriazol-5-yl)-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-(2H-benzotriazol-5-yl)-1-phenylmethanesulfonamide
PubChem CID74225109
Molecular FormulaC13H12N4O2S
Molecular Weight288.33 g/mol
Exact Mass288.07
IUPAC NameN-(2H-benzotriazol-5-yl)-1-phenylmethanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)Nc1ccc2n[nH]nc2c1
InChIInChI=1S/C13H12N4O2S/c18-20(19,9-10-4-2-1-3-5-10)16-11-6-7-12-13(8-11)15-17-14-12/h1-8,16H,9H2,(H,14,15,17)
InChIKeyUQRNBVSQLMTMPG-UHFFFAOYSA-N
XLogP1.90
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2H-benzotriazol-5-yl)-1-phenylmethanesulfonamide?
The IUPAC name of N-(2H-benzotriazol-5-yl)-1-phenylmethanesulfonamide (CID 74225109) is N-(2H-benzotriazol-5-yl)-1-phenylmethanesulfonamide.
What is the SMILES notation for N-(2H-benzotriazol-5-yl)-1-phenylmethanesulfonamide?
The canonical SMILES for N-(2H-benzotriazol-5-yl)-1-phenylmethanesulfonamide is O=S(=O)(Cc1ccccc1)Nc1ccc2n[nH]nc2c1.
What is the InChIKey of N-(2H-benzotriazol-5-yl)-1-phenylmethanesulfonamide?
The InChIKey is UQRNBVSQLMTMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S/c18-20(19,9-10-4-2-1-3-5-10)16-11-6-7-12-13(8-11)15-17-14-12/h1-8,16H,9H2,(H,14,15,17).
What are the key properties of N-(2H-benzotriazol-5-yl)-1-phenylmethanesulfonamide?
N-(2H-benzotriazol-5-yl)-1-phenylmethanesulfonamide has a molecular weight of 288.33 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2H-benzotriazol-5-yl)-1-phenylmethanesulfonamide is sourced from PubChem (CID 74225109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).