cyclohexyl 5-[(5-chloro-2-methoxyphenyl)sulfonylmethyl]pyridine-3-carboxylate

C20H22ClNO5S — CID 149427386

IUPACcyclohexyl 5-[(5-chloro-2-methoxyphenyl)sulfonylmethyl]pyridine-3-carboxylate
SMILESCOc1ccc(Cl)cc1S(=O)(=O)Cc1cncc(C(=O)OC2CCCCC2)c1
InChIInChI=1S/C20H22ClNO5S/c1-26-18-8-7-16(21)10-19(18)28(24,25)13-14-9-15(12-22-11-14)20(23)27-17-5-3-2-4-6-17/h7-12,17H,2-6,13H2,1H3
InChIKeyYUJHBXRFOLWTCL-UHFFFAOYSA-N
MW423.92 g/mol
LogP4.21
Rot. Bonds6

About cyclohexyl 5-[(5-chloro-2-methoxyphenyl)sulfonylmethyl]pyridine-3-carboxylate

cyclohexyl 5-[(5-chloro-2-methoxyphenyl)sulfonylmethyl]pyridine-3-carboxylate (PubChem CID 149427386) has the molecular formula C20H22ClNO5S and a molecular weight of 423.92 g/mol. Its IUPAC name is cyclohexyl 5-[(5-chloro-2-methoxyphenyl)sulfonylmethyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namecyclohexyl 5-[(5-chloro-2-methoxyphenyl)sulfonylmethyl]pyridine-3-carboxylate
PubChem CID149427386
Molecular FormulaC20H22ClNO5S
Molecular Weight423.92 g/mol
Exact Mass423.09
IUPAC Namecyclohexyl 5-[(5-chloro-2-methoxyphenyl)sulfonylmethyl]pyridine-3-carboxylate
SMILESCOc1ccc(Cl)cc1S(=O)(=O)Cc1cncc(C(=O)OC2CCCCC2)c1
InChIInChI=1S/C20H22ClNO5S/c1-26-18-8-7-16(21)10-19(18)28(24,25)13-14-9-15(12-22-11-14)20(23)27-17-5-3-2-4-6-17/h7-12,17H,2-6,13H2,1H3
InChIKeyYUJHBXRFOLWTCL-UHFFFAOYSA-N
XLogP4.21
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.92
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-[(2,5-dimethoxyphenyl)sulfonylmethyl]pyridine-3-carboxylate
CID 148788780
cyclohexyl 5-[[2-methoxy-5-(trifluoromethoxy)phenyl]sulfonylamino]pyridine-3-carboxylate
CID 71724734
cyclohexyl 4-[(5-chloro-2-methoxybenzoyl)amino]benzoate
CID 17128661
5-chloro-N-(cyclohexylmethyl)-2-methoxybenzenesulfonamide
CID 100566408
3-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-5-(2-methoxyphenyl)pyridine;3-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-5-(4-methylphenyl)pyridine;3-[(5-chloro-2-methoxyphenyl)sulfonylmethyl]-5-(2-methoxyphenyl)pyridine;bis(3-[(5-chloro-2-methoxyphenyl)sulfonylmethyl]-5-(4-methylphenyl)pyridine);3-[(2,5-dimethoxyphenyl)sulfonylmethyl]-5-(2-methoxyphenyl)pyridine;3-[(2,5-dimethoxyphenyl)sulfonylmethyl]-5-(2-methylphenyl)pyridine;3-[(2,5-dimethoxyphenyl)sulfonylmethyl]-5-(4-methylphenyl)pyridine
CID 162098999
dicyclohexyl 5-ethylbenzene-1,3-dicarboxylate
CID 23514853
5-chloro-N-cyclohexyl-N-ethyl-2-methoxybenzenesulfonamide
CID 897007
(5-chloro-2-methoxyphenyl)-cycloheptylmethanone
CID 65399771
N-(5-chloro-2-methoxyphenyl)-5-(cyclopentylamino)pyridine-3-carboxamide
CID 109226185
1-[3-(5-chloro-2-methoxyphenyl)sulfonylpropyl]pyrrolidine
CID 3057913
cyclopentyl pyrimidine-5-carboxylate
CID 59148591
trans-(1S,2R)-2-[[(5-chloro-2-methoxyphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid
CID 108781400

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 5-[(5-chloro-2-methoxyphenyl)sulfonylmethyl]pyridine-3-carboxylate?
The IUPAC name of cyclohexyl 5-[(5-chloro-2-methoxyphenyl)sulfonylmethyl]pyridine-3-carboxylate (CID 149427386) is cyclohexyl 5-[(5-chloro-2-methoxyphenyl)sulfonylmethyl]pyridine-3-carboxylate.
What is the SMILES notation for cyclohexyl 5-[(5-chloro-2-methoxyphenyl)sulfonylmethyl]pyridine-3-carboxylate?
The canonical SMILES for cyclohexyl 5-[(5-chloro-2-methoxyphenyl)sulfonylmethyl]pyridine-3-carboxylate is COc1ccc(Cl)cc1S(=O)(=O)Cc1cncc(C(=O)OC2CCCCC2)c1.
What is the InChIKey of cyclohexyl 5-[(5-chloro-2-methoxyphenyl)sulfonylmethyl]pyridine-3-carboxylate?
The InChIKey is YUJHBXRFOLWTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO5S/c1-26-18-8-7-16(21)10-19(18)28(24,25)13-14-9-15(12-22-11-14)20(23)27-17-5-3-2-4-6-17/h7-12,17H,2-6,13H2,1H3.
What are the key properties of cyclohexyl 5-[(5-chloro-2-methoxyphenyl)sulfonylmethyl]pyridine-3-carboxylate?
cyclohexyl 5-[(5-chloro-2-methoxyphenyl)sulfonylmethyl]pyridine-3-carboxylate has a molecular weight of 423.92 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 5-[(5-chloro-2-methoxyphenyl)sulfonylmethyl]pyridine-3-carboxylate is sourced from PubChem (CID 149427386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).