N-[1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)benzotriazol-4-yl]ethanesulfonamide

C22H23N5O3S — CID 122623652

IUPACN-[1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)benzotriazol-4-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc(-c2cc(C)c(=O)n(C)c2)cc2c1nnn2Cc1ccccc1
InChIInChI=1S/C22H23N5O3S/c1-4-31(29,30)24-19-11-17(18-10-15(2)22(28)26(3)14-18)12-20-21(19)23-25-27(20)13-16-8-6-5-7-9-16/h5-12,14,24H,4,13H2,1-3H3
InChIKeySLUYSJBXHORYBA-UHFFFAOYSA-N
MW437.53 g/mol
LogP2.92
Rot. Bonds6

About N-[1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)benzotriazol-4-yl]ethanesulfonamide

N-[1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)benzotriazol-4-yl]ethanesulfonamide (PubChem CID 122623652) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is N-[1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)benzotriazol-4-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)benzotriazol-4-yl]ethanesulfonamide
PubChem CID122623652
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC NameN-[1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)benzotriazol-4-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc(-c2cc(C)c(=O)n(C)c2)cc2c1nnn2Cc1ccccc1
InChIInChI=1S/C22H23N5O3S/c1-4-31(29,30)24-19-11-17(18-10-15(2)22(28)26(3)14-18)12-20-21(19)23-25-27(20)13-16-8-6-5-7-9-16/h5-12,14,24H,4,13H2,1-3H3
InChIKeySLUYSJBXHORYBA-UHFFFAOYSA-N
XLogP2.92
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)benzotriazol-4-yl]ethanesulfonamide?
The IUPAC name of N-[1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)benzotriazol-4-yl]ethanesulfonamide (CID 122623652) is N-[1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)benzotriazol-4-yl]ethanesulfonamide.
What is the SMILES notation for N-[1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)benzotriazol-4-yl]ethanesulfonamide?
The canonical SMILES for N-[1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)benzotriazol-4-yl]ethanesulfonamide is CCS(=O)(=O)Nc1cc(-c2cc(C)c(=O)n(C)c2)cc2c1nnn2Cc1ccccc1.
What is the InChIKey of N-[1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)benzotriazol-4-yl]ethanesulfonamide?
The InChIKey is SLUYSJBXHORYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-4-31(29,30)24-19-11-17(18-10-15(2)22(28)26(3)14-18)12-20-21(19)23-25-27(20)13-16-8-6-5-7-9-16/h5-12,14,24H,4,13H2,1-3H3.
What are the key properties of N-[1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)benzotriazol-4-yl]ethanesulfonamide?
N-[1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)benzotriazol-4-yl]ethanesulfonamide has a molecular weight of 437.53 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)benzotriazol-4-yl]ethanesulfonamide is sourced from PubChem (CID 122623652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).