2-[6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzotriazol-1-yl]oxy-N-propan-2-ylacetamide

C18H27N5O4S — CID 7714314

IUPAC2-[6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzotriazol-1-yl]oxy-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)COn1nnc2ccc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)cc21
InChIInChI=1S/C18H27N5O4S/c1-12(2)19-18(24)11-27-23-17-8-15(5-6-16(17)20-21-23)28(25,26)22-9-13(3)7-14(4)10-22/h5-6,8,12-14H,7,9-11H2,1-4H3,(H,19,24)/t13-,14+
InChIKeyCPBSNRRFKXCLPL-OKILXGFUSA-N
MW409.51 g/mol
LogP1.05
Rot. Bonds6

About 2-[6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzotriazol-1-yl]oxy-N-propan-2-ylacetamide

2-[6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzotriazol-1-yl]oxy-N-propan-2-ylacetamide (PubChem CID 7714314) has the molecular formula C18H27N5O4S and a molecular weight of 409.51 g/mol. Its IUPAC name is 2-[6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzotriazol-1-yl]oxy-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzotriazol-1-yl]oxy-N-propan-2-ylacetamide
PubChem CID7714314
Molecular FormulaC18H27N5O4S
Molecular Weight409.51 g/mol
Exact Mass409.18
IUPAC Name2-[6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzotriazol-1-yl]oxy-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)COn1nnc2ccc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)cc21
InChIInChI=1S/C18H27N5O4S/c1-12(2)19-18(24)11-27-23-17-8-15(5-6-16(17)20-21-23)28(25,26)22-9-13(3)7-14(4)10-22/h5-6,8,12-14H,7,9-11H2,1-4H3,(H,19,24)/t13-,14+
InChIKeyCPBSNRRFKXCLPL-OKILXGFUSA-N
XLogP1.05
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2R)-butan-2-yl]-2-[6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzotriazol-1-yl]oxyacetamide
CID 7714319
N-cyclopropyl-2-[6-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzotriazol-1-yl]oxyacetamide
CID 7714347
1-[(4-bromophenyl)methoxy]-6-(3,5-dimethylpiperidin-1-yl)sulfonylbenzotriazole
CID 112788487
N,N-diethyl-2-[6-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzotriazol-1-yl]oxyacetamide
CID 7714359
6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-[(2-methylphenyl)methoxy]benzotriazole
CID 7714335
2-(6-morpholin-4-ylsulfonylbenzotriazol-1-yl)oxy-N-(4-phenylbutan-2-yl)acetamide
CID 42969787
1-[(2-chloro-6-fluorophenyl)methoxy]-6-(3,5-dimethylpiperidin-1-yl)sulfonylbenzotriazole
CID 112788491
N-(2-methyl-1-thiophen-2-ylpropyl)-2-(6-morpholin-4-ylsulfonylbenzotriazol-1-yl)oxyacetamide
CID 24581802
2-(6-methylsulfonylbenzotriazol-1-yl)oxy-N-[(1S)-1-phenylethyl]acetamide
CID 7701532
3-[[6-(3-methylpiperidin-1-yl)sulfonylbenzotriazol-1-yl]oxymethyl]-5-propan-2-yl-1,2,4-oxadiazole
CID 56578621
2-(6-chlorobenzotriazol-1-yl)oxy-N-(propan-2-ylcarbamoyl)acetamide
CID 4669415
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 6600854

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzotriazol-1-yl]oxy-N-propan-2-ylacetamide?
The IUPAC name of 2-[6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzotriazol-1-yl]oxy-N-propan-2-ylacetamide (CID 7714314) is 2-[6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzotriazol-1-yl]oxy-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzotriazol-1-yl]oxy-N-propan-2-ylacetamide?
The canonical SMILES for 2-[6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzotriazol-1-yl]oxy-N-propan-2-ylacetamide is CC(C)NC(=O)COn1nnc2ccc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)cc21.
What is the InChIKey of 2-[6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzotriazol-1-yl]oxy-N-propan-2-ylacetamide?
The InChIKey is CPBSNRRFKXCLPL-OKILXGFUSA-N. The full InChI is InChI=1S/C18H27N5O4S/c1-12(2)19-18(24)11-27-23-17-8-15(5-6-16(17)20-21-23)28(25,26)22-9-13(3)7-14(4)10-22/h5-6,8,12-14H,7,9-11H2,1-4H3,(H,19,24)/t13-,14+.
What are the key properties of 2-[6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzotriazol-1-yl]oxy-N-propan-2-ylacetamide?
2-[6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzotriazol-1-yl]oxy-N-propan-2-ylacetamide has a molecular weight of 409.51 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzotriazol-1-yl]oxy-N-propan-2-ylacetamide is sourced from PubChem (CID 7714314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).