(5-chloro-3-pyridinyl) 1-(4-methylphenyl)sulfonylindole-5-carboxylate

C21H15ClN2O4S — CID 44580737

IUPAC(5-chloro-3-pyridinyl) 1-(4-methylphenyl)sulfonylindole-5-carboxylate
SMILESCc1ccc(S(=O)(=O)n2ccc3cc(C(=O)Oc4cncc(Cl)c4)ccc32)cc1
InChIInChI=1S/C21H15ClN2O4S/c1-14-2-5-19(6-3-14)29(26,27)24-9-8-15-10-16(4-7-20(15)24)21(25)28-18-11-17(22)12-23-13-18/h2-13H,1H3
InChIKeySXUXZAGERSBZTC-UHFFFAOYSA-N
MW426.88 g/mol
LogP4.45
Rot. Bonds4

About (5-chloro-3-pyridinyl) 1-(4-methylphenyl)sulfonylindole-5-carboxylate

(5-chloro-3-pyridinyl) 1-(4-methylphenyl)sulfonylindole-5-carboxylate (PubChem CID 44580737) has the molecular formula C21H15ClN2O4S and a molecular weight of 426.88 g/mol. Its IUPAC name is (5-chloro-3-pyridinyl) 1-(4-methylphenyl)sulfonylindole-5-carboxylate.

Molecular Properties

Compound Name(5-chloro-3-pyridinyl) 1-(4-methylphenyl)sulfonylindole-5-carboxylate
PubChem CID44580737
Molecular FormulaC21H15ClN2O4S
Molecular Weight426.88 g/mol
Exact Mass426.04
IUPAC Name(5-chloro-3-pyridinyl) 1-(4-methylphenyl)sulfonylindole-5-carboxylate
SMILESCc1ccc(S(=O)(=O)n2ccc3cc(C(=O)Oc4cncc(Cl)c4)ccc32)cc1
InChIInChI=1S/C21H15ClN2O4S/c1-14-2-5-19(6-3-14)29(26,27)24-9-8-15-10-16(4-7-20(15)24)21(25)28-18-11-17(22)12-23-13-18/h2-13H,1H3
InChIKeySXUXZAGERSBZTC-UHFFFAOYSA-N
XLogP4.45
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.88
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-3-pyridinyl) 1-(4-methylphenyl)sulfonylindole-5-carboxylate?
The IUPAC name of (5-chloro-3-pyridinyl) 1-(4-methylphenyl)sulfonylindole-5-carboxylate (CID 44580737) is (5-chloro-3-pyridinyl) 1-(4-methylphenyl)sulfonylindole-5-carboxylate.
What is the SMILES notation for (5-chloro-3-pyridinyl) 1-(4-methylphenyl)sulfonylindole-5-carboxylate?
The canonical SMILES for (5-chloro-3-pyridinyl) 1-(4-methylphenyl)sulfonylindole-5-carboxylate is Cc1ccc(S(=O)(=O)n2ccc3cc(C(=O)Oc4cncc(Cl)c4)ccc32)cc1.
What is the InChIKey of (5-chloro-3-pyridinyl) 1-(4-methylphenyl)sulfonylindole-5-carboxylate?
The InChIKey is SXUXZAGERSBZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O4S/c1-14-2-5-19(6-3-14)29(26,27)24-9-8-15-10-16(4-7-20(15)24)21(25)28-18-11-17(22)12-23-13-18/h2-13H,1H3.
What are the key properties of (5-chloro-3-pyridinyl) 1-(4-methylphenyl)sulfonylindole-5-carboxylate?
(5-chloro-3-pyridinyl) 1-(4-methylphenyl)sulfonylindole-5-carboxylate has a molecular weight of 426.88 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-3-pyridinyl) 1-(4-methylphenyl)sulfonylindole-5-carboxylate is sourced from PubChem (CID 44580737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).