5-[[5-chloro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]-1-(cyclopropylmethyl)benzotriazole-4-carbonitrile

C22H24ClN7O3S — CID 67954875

IUPAC5-[[5-chloro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]-1-(cyclopropylmethyl)benzotriazole-4-carbonitrile
SMILESCS(=O)(=O)N1CCN(Cc2cc(Cl)cnc2Oc2ccc3c(nnn3CC3CC3)c2C#N)CC1
InChIInChI=1S/C22H24ClN7O3S/c1-34(31,32)29-8-6-28(7-9-29)14-16-10-17(23)12-25-22(16)33-20-5-4-19-21(18(20)11-24)26-27-30(19)13-15-2-3-15/h4-5,10,12,15H,2-3,6-9,13-14H2,1H3
InChIKeyAALMHRHDBPPEPH-UHFFFAOYSA-N
MW502.00 g/mol
LogP2.63
Rot. Bonds7

About 5-[[5-chloro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]-1-(cyclopropylmethyl)benzotriazole-4-carbonitrile

5-[[5-chloro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]-1-(cyclopropylmethyl)benzotriazole-4-carbonitrile (PubChem CID 67954875) has the molecular formula C22H24ClN7O3S and a molecular weight of 502.00 g/mol. Its IUPAC name is 5-[[5-chloro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]-1-(cyclopropylmethyl)benzotriazole-4-carbonitrile.

Molecular Properties

Compound Name5-[[5-chloro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]-1-(cyclopropylmethyl)benzotriazole-4-carbonitrile
PubChem CID67954875
Molecular FormulaC22H24ClN7O3S
Molecular Weight502.00 g/mol
Exact Mass501.13
IUPAC Name5-[[5-chloro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]-1-(cyclopropylmethyl)benzotriazole-4-carbonitrile
SMILESCS(=O)(=O)N1CCN(Cc2cc(Cl)cnc2Oc2ccc3c(nnn3CC3CC3)c2C#N)CC1
InChIInChI=1S/C22H24ClN7O3S/c1-34(31,32)29-8-6-28(7-9-29)14-16-10-17(23)12-25-22(16)33-20-5-4-19-21(18(20)11-24)26-27-30(19)13-15-2-3-15/h4-5,10,12,15H,2-3,6-9,13-14H2,1H3
InChIKeyAALMHRHDBPPEPH-UHFFFAOYSA-N
XLogP2.63
TPSA117.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.00
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-[[5-chloro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]-1-(cyclopropylmethyl)benzotriazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]-1-(cyclopropylmethyl)benzotriazole-4-carbonitrile?
The IUPAC name of 5-[[5-chloro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]-1-(cyclopropylmethyl)benzotriazole-4-carbonitrile (CID 67954875) is 5-[[5-chloro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]-1-(cyclopropylmethyl)benzotriazole-4-carbonitrile.
What is the SMILES notation for 5-[[5-chloro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]-1-(cyclopropylmethyl)benzotriazole-4-carbonitrile?
The canonical SMILES for 5-[[5-chloro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]-1-(cyclopropylmethyl)benzotriazole-4-carbonitrile is CS(=O)(=O)N1CCN(Cc2cc(Cl)cnc2Oc2ccc3c(nnn3CC3CC3)c2C#N)CC1.
What is the InChIKey of 5-[[5-chloro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]-1-(cyclopropylmethyl)benzotriazole-4-carbonitrile?
The InChIKey is AALMHRHDBPPEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN7O3S/c1-34(31,32)29-8-6-28(7-9-29)14-16-10-17(23)12-25-22(16)33-20-5-4-19-21(18(20)11-24)26-27-30(19)13-15-2-3-15/h4-5,10,12,15H,2-3,6-9,13-14H2,1H3.
What are the key properties of 5-[[5-chloro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]-1-(cyclopropylmethyl)benzotriazole-4-carbonitrile?
5-[[5-chloro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]-1-(cyclopropylmethyl)benzotriazole-4-carbonitrile has a molecular weight of 502.00 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-chloro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]-1-(cyclopropylmethyl)benzotriazole-4-carbonitrile is sourced from PubChem (CID 67954875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).