methyl 4-[(3,5-dichloro-2-pyridinyl)-[(1-methylindazol-5-yl)methyl]sulfamoyl]-3-ethylbenzoate

C24H22Cl2N4O4S — CID 66837833

IUPACmethyl 4-[(3,5-dichloro-2-pyridinyl)-[(1-methylindazol-5-yl)methyl]sulfamoyl]-3-ethylbenzoate
SMILESCCc1cc(C(=O)OC)ccc1S(=O)(=O)N(Cc1ccc2c(cnn2C)c1)c1ncc(Cl)cc1Cl
InChIInChI=1S/C24H22Cl2N4O4S/c1-4-16-10-17(24(31)34-3)6-8-22(16)35(32,33)30(23-20(26)11-19(25)13-27-23)14-15-5-7-21-18(9-15)12-28-29(21)2/h5-13H,4,14H2,1-3H3
InChIKeyCRKCPHLRBJGXPY-UHFFFAOYSA-N
MW533.44 g/mol
LogP5.02
Rot. Bonds7

About methyl 4-[(3,5-dichloro-2-pyridinyl)-[(1-methylindazol-5-yl)methyl]sulfamoyl]-3-ethylbenzoate

methyl 4-[(3,5-dichloro-2-pyridinyl)-[(1-methylindazol-5-yl)methyl]sulfamoyl]-3-ethylbenzoate (PubChem CID 66837833) has the molecular formula C24H22Cl2N4O4S and a molecular weight of 533.44 g/mol. Its IUPAC name is methyl 4-[(3,5-dichloro-2-pyridinyl)-[(1-methylindazol-5-yl)methyl]sulfamoyl]-3-ethylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(3,5-dichloro-2-pyridinyl)-[(1-methylindazol-5-yl)methyl]sulfamoyl]-3-ethylbenzoate
PubChem CID66837833
Molecular FormulaC24H22Cl2N4O4S
Molecular Weight533.44 g/mol
Exact Mass532.07
IUPAC Namemethyl 4-[(3,5-dichloro-2-pyridinyl)-[(1-methylindazol-5-yl)methyl]sulfamoyl]-3-ethylbenzoate
SMILESCCc1cc(C(=O)OC)ccc1S(=O)(=O)N(Cc1ccc2c(cnn2C)c1)c1ncc(Cl)cc1Cl
InChIInChI=1S/C24H22Cl2N4O4S/c1-4-16-10-17(24(31)34-3)6-8-22(16)35(32,33)30(23-20(26)11-19(25)13-27-23)14-15-5-7-21-18(9-15)12-28-29(21)2/h5-13H,4,14H2,1-3H3
InChIKeyCRKCPHLRBJGXPY-UHFFFAOYSA-N
XLogP5.02
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.44
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3,5-dichloro-2-pyridinyl)-[(1-methylindazol-5-yl)methyl]sulfamoyl]-3-ethylbenzoate?
The IUPAC name of methyl 4-[(3,5-dichloro-2-pyridinyl)-[(1-methylindazol-5-yl)methyl]sulfamoyl]-3-ethylbenzoate (CID 66837833) is methyl 4-[(3,5-dichloro-2-pyridinyl)-[(1-methylindazol-5-yl)methyl]sulfamoyl]-3-ethylbenzoate.
What is the SMILES notation for methyl 4-[(3,5-dichloro-2-pyridinyl)-[(1-methylindazol-5-yl)methyl]sulfamoyl]-3-ethylbenzoate?
The canonical SMILES for methyl 4-[(3,5-dichloro-2-pyridinyl)-[(1-methylindazol-5-yl)methyl]sulfamoyl]-3-ethylbenzoate is CCc1cc(C(=O)OC)ccc1S(=O)(=O)N(Cc1ccc2c(cnn2C)c1)c1ncc(Cl)cc1Cl.
What is the InChIKey of methyl 4-[(3,5-dichloro-2-pyridinyl)-[(1-methylindazol-5-yl)methyl]sulfamoyl]-3-ethylbenzoate?
The InChIKey is CRKCPHLRBJGXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N4O4S/c1-4-16-10-17(24(31)34-3)6-8-22(16)35(32,33)30(23-20(26)11-19(25)13-27-23)14-15-5-7-21-18(9-15)12-28-29(21)2/h5-13H,4,14H2,1-3H3.
What are the key properties of methyl 4-[(3,5-dichloro-2-pyridinyl)-[(1-methylindazol-5-yl)methyl]sulfamoyl]-3-ethylbenzoate?
methyl 4-[(3,5-dichloro-2-pyridinyl)-[(1-methylindazol-5-yl)methyl]sulfamoyl]-3-ethylbenzoate has a molecular weight of 533.44 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3,5-dichloro-2-pyridinyl)-[(1-methylindazol-5-yl)methyl]sulfamoyl]-3-ethylbenzoate is sourced from PubChem (CID 66837833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).