(4-chloro-3-methylsulfonylphenyl)methyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate

C23H24ClN5O5S — CID 72715606

IUPAC(4-chloro-3-methylsulfonylphenyl)methyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCS(=O)(=O)c1cc(COC(=O)N2CCC3(CC2)CN(C(=O)c2ccc4n[nH]nc4c2)C3)ccc1Cl
InChIInChI=1S/C23H24ClN5O5S/c1-35(32,33)20-10-15(2-4-17(20)24)12-34-22(31)28-8-6-23(7-9-28)13-29(14-23)21(30)16-3-5-18-19(11-16)26-27-25-18/h2-5,10-11H,6-9,12-14H2,1H3,(H,25,26,27)
InChIKeyJTFFCZCSAOOXTA-UHFFFAOYSA-N
MW518.00 g/mol
LogP2.89
Rot. Bonds4

About (4-chloro-3-methylsulfonylphenyl)methyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate

(4-chloro-3-methylsulfonylphenyl)methyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate (PubChem CID 72715606) has the molecular formula C23H24ClN5O5S and a molecular weight of 518.00 g/mol. Its IUPAC name is (4-chloro-3-methylsulfonylphenyl)methyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Name(4-chloro-3-methylsulfonylphenyl)methyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
PubChem CID72715606
Molecular FormulaC23H24ClN5O5S
Molecular Weight518.00 g/mol
Exact Mass517.12
IUPAC Name(4-chloro-3-methylsulfonylphenyl)methyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCS(=O)(=O)c1cc(COC(=O)N2CCC3(CC2)CN(C(=O)c2ccc4n[nH]nc4c2)C3)ccc1Cl
InChIInChI=1S/C23H24ClN5O5S/c1-35(32,33)20-10-15(2-4-17(20)24)12-34-22(31)28-8-6-23(7-9-28)13-29(14-23)21(30)16-3-5-18-19(11-16)26-27-25-18/h2-5,10-11H,6-9,12-14H2,1H3,(H,25,26,27)
InChIKeyJTFFCZCSAOOXTA-UHFFFAOYSA-N
XLogP2.89
TPSA125.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.00
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methylsulfonylphenyl)methyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of (4-chloro-3-methylsulfonylphenyl)methyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate (CID 72715606) is (4-chloro-3-methylsulfonylphenyl)methyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for (4-chloro-3-methylsulfonylphenyl)methyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for (4-chloro-3-methylsulfonylphenyl)methyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate is CS(=O)(=O)c1cc(COC(=O)N2CCC3(CC2)CN(C(=O)c2ccc4n[nH]nc4c2)C3)ccc1Cl.
What is the InChIKey of (4-chloro-3-methylsulfonylphenyl)methyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The InChIKey is JTFFCZCSAOOXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O5S/c1-35(32,33)20-10-15(2-4-17(20)24)12-34-22(31)28-8-6-23(7-9-28)13-29(14-23)21(30)16-3-5-18-19(11-16)26-27-25-18/h2-5,10-11H,6-9,12-14H2,1H3,(H,25,26,27).
What are the key properties of (4-chloro-3-methylsulfonylphenyl)methyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate?
(4-chloro-3-methylsulfonylphenyl)methyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate has a molecular weight of 518.00 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methylsulfonylphenyl)methyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 72715606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).