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

C23H24N2O4S — CID 95788580

IUPACmethyl 3-[ethyl-[(R)-(4-methylphenyl)-pyridin-3-ylmethyl]sulfamoyl]benzoate
SMILESCCN([C@H](c1ccc(C)cc1)c1cccnc1)S(=O)(=O)c1cccc(C(=O)OC)c1
InChIInChI=1S/C23H24N2O4S/c1-4-25(30(27,28)21-9-5-7-19(15-21)23(26)29-3)22(20-8-6-14-24-16-20)18-12-10-17(2)11-13-18/h5-16,22H,4H2,1-3H3/t22-/m1/s1
InChIKeyKRRFAXIXMJBILB-JOCHJYFZSA-N
MW424.52 g/mol
LogP3.98
Rot. Bonds7

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

methyl 3-[ethyl-[(R)-(4-methylphenyl)-pyridin-3-ylmethyl]sulfamoyl]benzoate (PubChem CID 95788580) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is methyl 3-[ethyl-[(R)-(4-methylphenyl)-pyridin-3-ylmethyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[ethyl-[(R)-(4-methylphenyl)-pyridin-3-ylmethyl]sulfamoyl]benzoate
PubChem CID95788580
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Namemethyl 3-[ethyl-[(R)-(4-methylphenyl)-pyridin-3-ylmethyl]sulfamoyl]benzoate
SMILESCCN([C@H](c1ccc(C)cc1)c1cccnc1)S(=O)(=O)c1cccc(C(=O)OC)c1
InChIInChI=1S/C23H24N2O4S/c1-4-25(30(27,28)21-9-5-7-19(15-21)23(26)29-3)22(20-8-6-14-24-16-20)18-12-10-17(2)11-13-18/h5-16,22H,4H2,1-3H3/t22-/m1/s1
InChIKeyKRRFAXIXMJBILB-JOCHJYFZSA-N
XLogP3.98
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[ethyl-[(S)-(4-methylphenyl)-pyridin-3-ylmethyl]sulfamoyl]benzoate
CID 95788575
N-[(S)-(4-bromophenyl)-pyridin-3-ylmethyl]-N-ethylbenzenesulfonamide
CID 95788581
(2R)-N-ethyl-2-methoxy-N-[(R)-(4-methylphenyl)-pyridin-3-ylmethyl]propanamide
CID 95624900
methyl 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 9273487
methyl 3-[bromo(ethyl)sulfamoyl]benzoate
CID 155615787
N-[(S)-(3,5-dimethylphenyl)-pyridin-3-ylmethyl]-N-ethylmethanesulfonamide
CID 96563370
2-[ethyl-(3-methoxycarbonylphenyl)sulfonylamino]acetic acid
CID 61012663
(111C)methyl pyridine-3-carboxylate
CID 11309537
N-ethyl-N-[(1S)-1-(3-hydroxyphenyl)ethyl]pyridine-3-sulfonamide
CID 97099113
3-(dimethylsulfamoyl)-N-(1-pyridin-3-ylethyl)benzamide
CID 18162985
methyl 3-[benzyl(ethyl)sulfamoyl]benzoate
CID 31701224
methyl 3-[cyclopropyl-[(4-methylphenyl)methyl]sulfamoyl]benzoate
CID 35403081

Frequently Asked Questions

What is the IUPAC name of methyl 3-[ethyl-[(R)-(4-methylphenyl)-pyridin-3-ylmethyl]sulfamoyl]benzoate?
The IUPAC name of methyl 3-[ethyl-[(R)-(4-methylphenyl)-pyridin-3-ylmethyl]sulfamoyl]benzoate (CID 95788580) is methyl 3-[ethyl-[(R)-(4-methylphenyl)-pyridin-3-ylmethyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 3-[ethyl-[(R)-(4-methylphenyl)-pyridin-3-ylmethyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 3-[ethyl-[(R)-(4-methylphenyl)-pyridin-3-ylmethyl]sulfamoyl]benzoate is CCN([C@H](c1ccc(C)cc1)c1cccnc1)S(=O)(=O)c1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[ethyl-[(R)-(4-methylphenyl)-pyridin-3-ylmethyl]sulfamoyl]benzoate?
The InChIKey is KRRFAXIXMJBILB-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-4-25(30(27,28)21-9-5-7-19(15-21)23(26)29-3)22(20-8-6-14-24-16-20)18-12-10-17(2)11-13-18/h5-16,22H,4H2,1-3H3/t22-/m1/s1.
What are the key properties of methyl 3-[ethyl-[(R)-(4-methylphenyl)-pyridin-3-ylmethyl]sulfamoyl]benzoate?
methyl 3-[ethyl-[(R)-(4-methylphenyl)-pyridin-3-ylmethyl]sulfamoyl]benzoate has a molecular weight of 424.52 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[ethyl-[(R)-(4-methylphenyl)-pyridin-3-ylmethyl]sulfamoyl]benzoate is sourced from PubChem (CID 95788580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).