6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-[(2-methylphenyl)methoxy]benzotriazole

C21H26N4O3S — CID 7714335

IUPAC6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-[(2-methylphenyl)methoxy]benzotriazole
SMILESCc1ccccc1COn1nnc2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc21
InChIInChI=1S/C21H26N4O3S/c1-15-10-16(2)13-24(12-15)29(26,27)19-8-9-20-21(11-19)25(23-22-20)28-14-18-7-5-4-6-17(18)3/h4-9,11,15-16H,10,12-14H2,1-3H3/t15-,16-/m1/s1
InChIKeyYBQFQUCXYMAZSJ-HZPDHXFCSA-N
MW414.53 g/mol
LogP3.04
Rot. Bonds5

About 6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-[(2-methylphenyl)methoxy]benzotriazole

6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-[(2-methylphenyl)methoxy]benzotriazole (PubChem CID 7714335) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is 6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-[(2-methylphenyl)methoxy]benzotriazole.

Molecular Properties

Compound Name6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-[(2-methylphenyl)methoxy]benzotriazole
PubChem CID7714335
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-[(2-methylphenyl)methoxy]benzotriazole
SMILESCc1ccccc1COn1nnc2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc21
InChIInChI=1S/C21H26N4O3S/c1-15-10-16(2)13-24(12-15)29(26,27)19-8-9-20-21(11-19)25(23-22-20)28-14-18-7-5-4-6-17(18)3/h4-9,11,15-16H,10,12-14H2,1-3H3/t15-,16-/m1/s1
InChIKeyYBQFQUCXYMAZSJ-HZPDHXFCSA-N
XLogP3.04
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(4-bromophenyl)methoxy]-6-(3,5-dimethylpiperidin-1-yl)sulfonylbenzotriazole
CID 112788487
1-[(2-chloro-6-fluorophenyl)methoxy]-6-(3,5-dimethylpiperidin-1-yl)sulfonylbenzotriazole
CID 112788491
2-[6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzotriazol-1-yl]oxy-N-propan-2-ylacetamide
CID 7714314
N-[(2R)-butan-2-yl]-2-[6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzotriazol-1-yl]oxyacetamide
CID 7714319
4-[[6-(3-methylpiperidin-1-yl)sulfonylbenzotriazol-1-yl]oxymethyl]-2-thiophen-2-yl-1,3-oxazole
CID 42989198
N-cyclopropyl-2-[6-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzotriazol-1-yl]oxyacetamide
CID 7714347
N,N-diethyl-2-[6-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzotriazol-1-yl]oxyacetamide
CID 7714359
1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]benzotriazole
CID 9212250
4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzenesulfonyl chloride
CID 50987777
4-[3-[(1-butyltetrazol-5-yl)methoxy]benzotriazol-5-yl]sulfonylmorpholine
CID 55626704
N,N-dimethyl-3-phenylmethoxybenzotriazole-5-sulfonamide
CID 7696323
(3S,5S)-1-[3-(methoxymethyl)phenyl]sulfonyl-3,5-dimethylpiperidine
CID 95739230

Frequently Asked Questions

What is the IUPAC name of 6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-[(2-methylphenyl)methoxy]benzotriazole?
The IUPAC name of 6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-[(2-methylphenyl)methoxy]benzotriazole (CID 7714335) is 6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-[(2-methylphenyl)methoxy]benzotriazole.
What is the SMILES notation for 6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-[(2-methylphenyl)methoxy]benzotriazole?
The canonical SMILES for 6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-[(2-methylphenyl)methoxy]benzotriazole is Cc1ccccc1COn1nnc2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc21.
What is the InChIKey of 6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-[(2-methylphenyl)methoxy]benzotriazole?
The InChIKey is YBQFQUCXYMAZSJ-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-15-10-16(2)13-24(12-15)29(26,27)19-8-9-20-21(11-19)25(23-22-20)28-14-18-7-5-4-6-17(18)3/h4-9,11,15-16H,10,12-14H2,1-3H3/t15-,16-/m1/s1.
What are the key properties of 6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-[(2-methylphenyl)methoxy]benzotriazole?
6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-[(2-methylphenyl)methoxy]benzotriazole has a molecular weight of 414.53 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-[(2-methylphenyl)methoxy]benzotriazole is sourced from PubChem (CID 7714335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).