1-[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-5-methylbenzotriazole

C19H21ClN4O2S — CID 1469697

IUPAC1-[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-5-methylbenzotriazole
SMILESCc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C19H21ClN4O2S/c1-13-3-6-18-17(11-13)21-22-24(18)16-7-9-23(10-8-16)27(25,26)19-12-15(20)5-4-14(19)2/h3-6,11-12,16H,7-10H2,1-2H3
InChIKeyILPSMQMWLFMSOX-UHFFFAOYSA-N
MW404.92 g/mol
LogP3.73
Rot. Bonds3

About 1-[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-5-methylbenzotriazole

1-[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-5-methylbenzotriazole (PubChem CID 1469697) has the molecular formula C19H21ClN4O2S and a molecular weight of 404.92 g/mol. Its IUPAC name is 1-[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-5-methylbenzotriazole.

Molecular Properties

Compound Name1-[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-5-methylbenzotriazole
PubChem CID1469697
Molecular FormulaC19H21ClN4O2S
Molecular Weight404.92 g/mol
Exact Mass404.11
IUPAC Name1-[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-5-methylbenzotriazole
SMILESCc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C19H21ClN4O2S/c1-13-3-6-18-17(11-13)21-22-24(18)16-7-9-23(10-8-16)27(25,26)19-12-15(20)5-4-14(19)2/h3-6,11-12,16H,7-10H2,1-2H3
InChIKeyILPSMQMWLFMSOX-UHFFFAOYSA-N
XLogP3.73
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-dimethyl-4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylbenzamide
CID 656159
1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-5-fluorobenzotriazole
CID 1469808
2-[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122268969
[(3S,5R)-3,5-dimethylpiperidin-1-yl]-[4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylphenyl]methanone
CID 1469748
(3R)-1-(5-chloro-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 66291641
1-(5-chloro-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 62918645
4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonyl-N-[(1R,2S)-2-methylcyclohexyl]benzamide
CID 1469744
4-cyclopropyl-1-[(3R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]triazole
CID 124892518
1-[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]ethanamine
CID 63597276
1-(2,5-dimethylphenyl)sulfonyl-4-pyrazol-1-ylpiperidine
CID 110871203
1-(5-chloro-2-methylphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119971677
1-(2,4-dichlorophenyl)-4-(2,5-dimethylphenyl)sulfonylpiperazine
CID 113080251

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-5-methylbenzotriazole?
The IUPAC name of 1-[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-5-methylbenzotriazole (CID 1469697) is 1-[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-5-methylbenzotriazole.
What is the SMILES notation for 1-[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-5-methylbenzotriazole?
The canonical SMILES for 1-[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-5-methylbenzotriazole is Cc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2cc(Cl)ccc2C)CC1.
What is the InChIKey of 1-[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-5-methylbenzotriazole?
The InChIKey is ILPSMQMWLFMSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O2S/c1-13-3-6-18-17(11-13)21-22-24(18)16-7-9-23(10-8-16)27(25,26)19-12-15(20)5-4-14(19)2/h3-6,11-12,16H,7-10H2,1-2H3.
What are the key properties of 1-[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-5-methylbenzotriazole?
1-[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-5-methylbenzotriazole has a molecular weight of 404.92 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-5-methylbenzotriazole is sourced from PubChem (CID 1469697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).