methyl 6-[(N-cyclohexylsulfonyl-3-methylanilino)methyl]pyridine-3-carboxylate

C21H26N2O4S — CID 158475831

IUPACmethyl 6-[(N-cyclohexylsulfonyl-3-methylanilino)methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CN(c2cccc(C)c2)S(=O)(=O)C2CCCCC2)nc1
InChIInChI=1S/C21H26N2O4S/c1-16-7-6-8-19(13-16)23(28(25,26)20-9-4-3-5-10-20)15-18-12-11-17(14-22-18)21(24)27-2/h6-8,11-14,20H,3-5,9-10,15H2,1-2H3
InChIKeyVPYBPBCDVLWVDK-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.85
Rot. Bonds6

About methyl 6-[(N-cyclohexylsulfonyl-3-methylanilino)methyl]pyridine-3-carboxylate

methyl 6-[(N-cyclohexylsulfonyl-3-methylanilino)methyl]pyridine-3-carboxylate (PubChem CID 158475831) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is methyl 6-[(N-cyclohexylsulfonyl-3-methylanilino)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(N-cyclohexylsulfonyl-3-methylanilino)methyl]pyridine-3-carboxylate
PubChem CID158475831
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Namemethyl 6-[(N-cyclohexylsulfonyl-3-methylanilino)methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CN(c2cccc(C)c2)S(=O)(=O)C2CCCCC2)nc1
InChIInChI=1S/C21H26N2O4S/c1-16-7-6-8-19(13-16)23(28(25,26)20-9-4-3-5-10-20)15-18-12-11-17(14-22-18)21(24)27-2/h6-8,11-14,20H,3-5,9-10,15H2,1-2H3
InChIKeyVPYBPBCDVLWVDK-UHFFFAOYSA-N
XLogP3.85
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 6-[(N-(1-methylpiperidin-4-yl)sulfonylanilino)methyl]pyridine-3-carboxylate
CID 126541031
tert-butyl 4-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl-(3-methylphenyl)sulfamoyl]piperidine-1-carboxylate
CID 126506125
tert-butyl (2R)-4-[(5-methoxycarbonyl-2-pyridinyl)methyl-(3-methylphenyl)sulfamoyl]-2-methylpiperazine-1-carboxylate
CID 126545778
(3R)-N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-3,4-dimethyl-N-(3-methylphenyl)piperazine-1-sulfonamide;methyl 6-[(N-[(3R)-3,4-dimethylpiperazin-1-yl]sulfonyl-3-methylanilino)methyl]pyridine-3-carboxylate
CID 157321515
ethane;methyl 6-[(3-cyclopropyl-N-ethylsulfonyl-4-methylanilino)methyl]pyridine-3-carboxylate
CID 145238586
methyl 6-[(3-chloro-4-fluoro-N-[1-(oxetan-3-yl)piperidin-4-yl]sulfonylanilino)methyl]pyridine-3-carboxylate
CID 126541103
N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-bromophenyl)ethanesulfonamide;methyl 6-[(3-bromo-N-ethylsulfonylanilino)methyl]pyridine-3-carboxylate
CID 158419806
methyl 4-[(3-chloro-N-piperidin-4-ylsulfonylanilino)methyl]benzoate
CID 126507609
methyl 6-[[[2-(3-methylphenyl)piperazin-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate;hydrochloride
CID 126507457
N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-phenylethanesulfonamide;methyl 6-[(N-ethylsulfonylanilino)methyl]pyridine-3-carboxylate
CID 159244347
methyl 6-[(N-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylate
CID 126545796
6-[(3-methyl-N-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylic acid
CID 175179230

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(N-cyclohexylsulfonyl-3-methylanilino)methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[(N-cyclohexylsulfonyl-3-methylanilino)methyl]pyridine-3-carboxylate (CID 158475831) is methyl 6-[(N-cyclohexylsulfonyl-3-methylanilino)methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(N-cyclohexylsulfonyl-3-methylanilino)methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(N-cyclohexylsulfonyl-3-methylanilino)methyl]pyridine-3-carboxylate is COC(=O)c1ccc(CN(c2cccc(C)c2)S(=O)(=O)C2CCCCC2)nc1.
What is the InChIKey of methyl 6-[(N-cyclohexylsulfonyl-3-methylanilino)methyl]pyridine-3-carboxylate?
The InChIKey is VPYBPBCDVLWVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-16-7-6-8-19(13-16)23(28(25,26)20-9-4-3-5-10-20)15-18-12-11-17(14-22-18)21(24)27-2/h6-8,11-14,20H,3-5,9-10,15H2,1-2H3.
What are the key properties of methyl 6-[(N-cyclohexylsulfonyl-3-methylanilino)methyl]pyridine-3-carboxylate?
methyl 6-[(N-cyclohexylsulfonyl-3-methylanilino)methyl]pyridine-3-carboxylate has a molecular weight of 402.52 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(N-cyclohexylsulfonyl-3-methylanilino)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 158475831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).