4-chloro-3-[5-methyl-3-(4-piperidin-4-ylsulfonylanilino)-1,2,4-benzotriazin-7-yl]phenol

C25H24ClN5O3S — CID 11569758

IUPAC4-chloro-3-[5-methyl-3-(4-piperidin-4-ylsulfonylanilino)-1,2,4-benzotriazin-7-yl]phenol
SMILESCc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)C4CCNCC4)cc3)nc12
InChIInChI=1S/C25H24ClN5O3S/c1-15-12-16(21-14-18(32)4-7-22(21)26)13-23-24(15)29-25(31-30-23)28-17-2-5-19(6-3-17)35(33,34)20-8-10-27-11-9-20/h2-7,12-14,20,27,32H,8-11H2,1H3,(H,28,29,31)
InChIKeyVAWLAPYBUJTXRS-UHFFFAOYSA-N
MW510.02 g/mol
LogP4.63
Rot. Bonds5

About 4-chloro-3-[5-methyl-3-(4-piperidin-4-ylsulfonylanilino)-1,2,4-benzotriazin-7-yl]phenol

4-chloro-3-[5-methyl-3-(4-piperidin-4-ylsulfonylanilino)-1,2,4-benzotriazin-7-yl]phenol (PubChem CID 11569758) has the molecular formula C25H24ClN5O3S and a molecular weight of 510.02 g/mol. Its IUPAC name is 4-chloro-3-[5-methyl-3-(4-piperidin-4-ylsulfonylanilino)-1,2,4-benzotriazin-7-yl]phenol.

Molecular Properties

Compound Name4-chloro-3-[5-methyl-3-(4-piperidin-4-ylsulfonylanilino)-1,2,4-benzotriazin-7-yl]phenol
PubChem CID11569758
Molecular FormulaC25H24ClN5O3S
Molecular Weight510.02 g/mol
Exact Mass509.13
IUPAC Name4-chloro-3-[5-methyl-3-(4-piperidin-4-ylsulfonylanilino)-1,2,4-benzotriazin-7-yl]phenol
SMILESCc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)C4CCNCC4)cc3)nc12
InChIInChI=1S/C25H24ClN5O3S/c1-15-12-16(21-14-18(32)4-7-22(21)26)13-23-24(15)29-25(31-30-23)28-17-2-5-19(6-3-17)35(33,34)20-8-10-27-11-9-20/h2-7,12-14,20,27,32H,8-11H2,1H3,(H,28,29,31)
InChIKeyVAWLAPYBUJTXRS-UHFFFAOYSA-N
XLogP4.63
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.02
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[5-methyl-3-(4-piperidin-4-ylsulfonylanilino)-1,2,4-benzotriazin-7-yl]phenol?
The IUPAC name of 4-chloro-3-[5-methyl-3-(4-piperidin-4-ylsulfonylanilino)-1,2,4-benzotriazin-7-yl]phenol (CID 11569758) is 4-chloro-3-[5-methyl-3-(4-piperidin-4-ylsulfonylanilino)-1,2,4-benzotriazin-7-yl]phenol.
What is the SMILES notation for 4-chloro-3-[5-methyl-3-(4-piperidin-4-ylsulfonylanilino)-1,2,4-benzotriazin-7-yl]phenol?
The canonical SMILES for 4-chloro-3-[5-methyl-3-(4-piperidin-4-ylsulfonylanilino)-1,2,4-benzotriazin-7-yl]phenol is Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)C4CCNCC4)cc3)nc12.
What is the InChIKey of 4-chloro-3-[5-methyl-3-(4-piperidin-4-ylsulfonylanilino)-1,2,4-benzotriazin-7-yl]phenol?
The InChIKey is VAWLAPYBUJTXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O3S/c1-15-12-16(21-14-18(32)4-7-22(21)26)13-23-24(15)29-25(31-30-23)28-17-2-5-19(6-3-17)35(33,34)20-8-10-27-11-9-20/h2-7,12-14,20,27,32H,8-11H2,1H3,(H,28,29,31).
What are the key properties of 4-chloro-3-[5-methyl-3-(4-piperidin-4-ylsulfonylanilino)-1,2,4-benzotriazin-7-yl]phenol?
4-chloro-3-[5-methyl-3-(4-piperidin-4-ylsulfonylanilino)-1,2,4-benzotriazin-7-yl]phenol has a molecular weight of 510.02 g/mol, XLogP of 4.63, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[5-methyl-3-(4-piperidin-4-ylsulfonylanilino)-1,2,4-benzotriazin-7-yl]phenol is sourced from PubChem (CID 11569758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).