ethyl 4-[ethyl-[(S)-(4-methylphenyl)-pyridin-3-ylmethyl]sulfamoyl]benzoate

C24H26N2O4S — CID 95788575

IUPACethyl 4-[ethyl-[(S)-(4-methylphenyl)-pyridin-3-ylmethyl]sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N(CC)[C@@H](c2ccc(C)cc2)c2cccnc2)cc1
InChIInChI=1S/C24H26N2O4S/c1-4-26(31(28,29)22-14-12-20(13-15-22)24(27)30-5-2)23(21-7-6-16-25-17-21)19-10-8-18(3)9-11-19/h6-17,23H,4-5H2,1-3H3/t23-/m0/s1
InChIKeyRMLLUUJOVSQEMH-QHCPKHFHSA-N
MW438.55 g/mol
LogP4.37
Rot. Bonds8

About ethyl 4-[ethyl-[(S)-(4-methylphenyl)-pyridin-3-ylmethyl]sulfamoyl]benzoate

ethyl 4-[ethyl-[(S)-(4-methylphenyl)-pyridin-3-ylmethyl]sulfamoyl]benzoate (PubChem CID 95788575) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is ethyl 4-[ethyl-[(S)-(4-methylphenyl)-pyridin-3-ylmethyl]sulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[ethyl-[(S)-(4-methylphenyl)-pyridin-3-ylmethyl]sulfamoyl]benzoate
PubChem CID95788575
Molecular FormulaC24H26N2O4S
Molecular Weight438.55 g/mol
Exact Mass438.16
IUPAC Nameethyl 4-[ethyl-[(S)-(4-methylphenyl)-pyridin-3-ylmethyl]sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N(CC)[C@@H](c2ccc(C)cc2)c2cccnc2)cc1
InChIInChI=1S/C24H26N2O4S/c1-4-26(31(28,29)22-14-12-20(13-15-22)24(27)30-5-2)23(21-7-6-16-25-17-21)19-10-8-18(3)9-11-19/h6-17,23H,4-5H2,1-3H3/t23-/m0/s1
InChIKeyRMLLUUJOVSQEMH-QHCPKHFHSA-N
XLogP4.37
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[ethyl-[(R)-(4-methylphenyl)-pyridin-3-ylmethyl]sulfamoyl]benzoate
CID 95788580
N-[(S)-(4-bromophenyl)-pyridin-3-ylmethyl]-N-ethylbenzenesulfonamide
CID 95788581
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
(2R)-N-ethyl-2-methoxy-N-[(R)-(4-methylphenyl)-pyridin-3-ylmethyl]propanamide
CID 95624900
N-[(S)-(3,5-dimethylphenyl)-pyridin-3-ylmethyl]-N-ethylmethanesulfonamide
CID 96563370
ethyl 4-[2-hydroxyethyl(propan-2-yl)sulfamoyl]benzoate
CID 43574674
ethyl 4-[hydroxy-(4-methylphenyl)methyl]benzoate
CID 138971712
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 6-pyridin-3-yloxypyridine-3-carboxylate
CID 23149048
N-[(2R)-2-(4-methoxyphenyl)sulfonyl-2-pyridin-3-ylethyl]-4-methylbenzamide
CID 9156766
N-ethyl-N'-[(2R)-2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]oxamide
CID 9155037

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[ethyl-[(S)-(4-methylphenyl)-pyridin-3-ylmethyl]sulfamoyl]benzoate?
The IUPAC name of ethyl 4-[ethyl-[(S)-(4-methylphenyl)-pyridin-3-ylmethyl]sulfamoyl]benzoate (CID 95788575) is ethyl 4-[ethyl-[(S)-(4-methylphenyl)-pyridin-3-ylmethyl]sulfamoyl]benzoate.
What is the SMILES notation for ethyl 4-[ethyl-[(S)-(4-methylphenyl)-pyridin-3-ylmethyl]sulfamoyl]benzoate?
The canonical SMILES for ethyl 4-[ethyl-[(S)-(4-methylphenyl)-pyridin-3-ylmethyl]sulfamoyl]benzoate is CCOC(=O)c1ccc(S(=O)(=O)N(CC)[C@@H](c2ccc(C)cc2)c2cccnc2)cc1.
What is the InChIKey of ethyl 4-[ethyl-[(S)-(4-methylphenyl)-pyridin-3-ylmethyl]sulfamoyl]benzoate?
The InChIKey is RMLLUUJOVSQEMH-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-4-26(31(28,29)22-14-12-20(13-15-22)24(27)30-5-2)23(21-7-6-16-25-17-21)19-10-8-18(3)9-11-19/h6-17,23H,4-5H2,1-3H3/t23-/m0/s1.
What are the key properties of ethyl 4-[ethyl-[(S)-(4-methylphenyl)-pyridin-3-ylmethyl]sulfamoyl]benzoate?
ethyl 4-[ethyl-[(S)-(4-methylphenyl)-pyridin-3-ylmethyl]sulfamoyl]benzoate has a molecular weight of 438.55 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[ethyl-[(S)-(4-methylphenyl)-pyridin-3-ylmethyl]sulfamoyl]benzoate is sourced from PubChem (CID 95788575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).