2-(benzotriazol-2-yl)-N-methyl-N-methylsulfonyl-2-phenylacetamide

C16H16N4O3S — CID 177454405

IUPAC2-(benzotriazol-2-yl)-N-methyl-N-methylsulfonyl-2-phenylacetamide
SMILESCN(C(=O)C(c1ccccc1)n1nc2ccccc2n1)S(C)(=O)=O
InChIInChI=1S/C16H16N4O3S/c1-19(24(2,22)23)16(21)15(12-8-4-3-5-9-12)20-17-13-10-6-7-11-14(13)18-20/h3-11,15H,1-2H3
InChIKeyWGAXCMPLKVFZIT-UHFFFAOYSA-N
MW344.40 g/mol
LogP1.44
Rot. Bonds4

About 2-(benzotriazol-2-yl)-N-methyl-N-methylsulfonyl-2-phenylacetamide

2-(benzotriazol-2-yl)-N-methyl-N-methylsulfonyl-2-phenylacetamide (PubChem CID 177454405) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is 2-(benzotriazol-2-yl)-N-methyl-N-methylsulfonyl-2-phenylacetamide.

Molecular Properties

Compound Name2-(benzotriazol-2-yl)-N-methyl-N-methylsulfonyl-2-phenylacetamide
PubChem CID177454405
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Name2-(benzotriazol-2-yl)-N-methyl-N-methylsulfonyl-2-phenylacetamide
SMILESCN(C(=O)C(c1ccccc1)n1nc2ccccc2n1)S(C)(=O)=O
InChIInChI=1S/C16H16N4O3S/c1-19(24(2,22)23)16(21)15(12-8-4-3-5-9-12)20-17-13-10-6-7-11-14(13)18-20/h3-11,15H,1-2H3
InChIKeyWGAXCMPLKVFZIT-UHFFFAOYSA-N
XLogP1.44
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(benzotriazol-2-yl)-2-oxo-2-phenylethyl]-N-methylmethanesulfonamide
CID 162412739
2-(benzotriazol-2-yl)-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]propanamide
CID 3228336
(2S)-2-(benzotriazol-2-yl)-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]propanamide
CID 7435729
(2R)-2-(benzotriazol-2-yl)-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]propanamide
CID 7435730
(2S)-2-(benzotriazol-2-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]propanamide
CID 7435731
(2R)-2-(benzotriazol-2-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]propanamide
CID 7435732
2-(Benzotriazol-2-yl)-1-[3-[benzyl(methyl)amino]piperidin-1-yl]ethanone
CID 45181686
N-[4-[2-[2-(2,1,3-benzothiadiazol-5-yl)acetyl]-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 16070329
2-(5-Methylbenzotriazol-2-yl)-2-phenylacetamide
CID 121399266
N-(benzotriazol-1-yl)-N-propylbenzamide
CID 3755309
(2S)-2-(5-methylbenzotriazol-2-yl)-2-phenylacetamide
CID 125486529
(2R)-2-(5-methylbenzotriazol-2-yl)-2-phenylacetamide
CID 125486531

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-2-yl)-N-methyl-N-methylsulfonyl-2-phenylacetamide?
The IUPAC name of 2-(benzotriazol-2-yl)-N-methyl-N-methylsulfonyl-2-phenylacetamide (CID 177454405) is 2-(benzotriazol-2-yl)-N-methyl-N-methylsulfonyl-2-phenylacetamide.
What is the SMILES notation for 2-(benzotriazol-2-yl)-N-methyl-N-methylsulfonyl-2-phenylacetamide?
The canonical SMILES for 2-(benzotriazol-2-yl)-N-methyl-N-methylsulfonyl-2-phenylacetamide is CN(C(=O)C(c1ccccc1)n1nc2ccccc2n1)S(C)(=O)=O.
What is the InChIKey of 2-(benzotriazol-2-yl)-N-methyl-N-methylsulfonyl-2-phenylacetamide?
The InChIKey is WGAXCMPLKVFZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-19(24(2,22)23)16(21)15(12-8-4-3-5-9-12)20-17-13-10-6-7-11-14(13)18-20/h3-11,15H,1-2H3.
What are the key properties of 2-(benzotriazol-2-yl)-N-methyl-N-methylsulfonyl-2-phenylacetamide?
2-(benzotriazol-2-yl)-N-methyl-N-methylsulfonyl-2-phenylacetamide has a molecular weight of 344.40 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-2-yl)-N-methyl-N-methylsulfonyl-2-phenylacetamide is sourced from PubChem (CID 177454405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).