butyl 4-(2-chlorophenyl)-5-(4-methoxyphenyl)sulfonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

C25H28ClNO5S — CID 19835205

IUPACbutyl 4-(2-chlorophenyl)-5-(4-methoxyphenyl)sulfonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCCCCOC(=O)C1=C(C)NC(C)=C(S(=O)(=O)c2ccc(OC)cc2)C1c1ccccc1Cl
InChIInChI=1S/C25H28ClNO5S/c1-5-6-15-32-25(28)22-16(2)27-17(3)24(23(22)20-9-7-8-10-21(20)26)33(29,30)19-13-11-18(31-4)12-14-19/h7-14,23,27H,5-6,15H2,1-4H3
InChIKeyTUFVSBCURYAESL-UHFFFAOYSA-N
MW490.02 g/mol
LogP5.36
Rot. Bonds8

About butyl 4-(2-chlorophenyl)-5-(4-methoxyphenyl)sulfonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

butyl 4-(2-chlorophenyl)-5-(4-methoxyphenyl)sulfonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 19835205) has the molecular formula C25H28ClNO5S and a molecular weight of 490.02 g/mol. Its IUPAC name is butyl 4-(2-chlorophenyl)-5-(4-methoxyphenyl)sulfonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namebutyl 4-(2-chlorophenyl)-5-(4-methoxyphenyl)sulfonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
PubChem CID19835205
Molecular FormulaC25H28ClNO5S
Molecular Weight490.02 g/mol
Exact Mass489.14
IUPAC Namebutyl 4-(2-chlorophenyl)-5-(4-methoxyphenyl)sulfonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCCCCOC(=O)C1=C(C)NC(C)=C(S(=O)(=O)c2ccc(OC)cc2)C1c1ccccc1Cl
InChIInChI=1S/C25H28ClNO5S/c1-5-6-15-32-25(28)22-16(2)27-17(3)24(23(22)20-9-7-8-10-21(20)26)33(29,30)19-13-11-18(31-4)12-14-19/h7-14,23,27H,5-6,15H2,1-4H3
InChIKeyTUFVSBCURYAESL-UHFFFAOYSA-N
XLogP5.36
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.02
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(2-chlorophenyl)-2,6-dimethyl-5-(4-propan-2-yloxyphenyl)sulfonyl-1,4-dihydropyridine-3-carboxylate
CID 19835231
methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-[4-(1-propoxyethoxy)phenyl]sulfonyl-1,4-dihydropyridine-3-carboxylate
CID 19835210
butyl 4-(2-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2848281
dipropyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 141441215
4-(2,3-dichlorophenyl)-5-[2-(4-methoxyphenyl)ethoxycarbonyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 141332494
butan-2-yl 4-(2,3-dichlorophenyl)-5-(4-hydroxyphenyl)sulfonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 70073989
pentyl 4-(2-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3106003
butyl 7-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572450
butyl (4S)-4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7452009
heptyl 4-(2-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 22425851
butyl (4R)-4-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7451999
3-phenylpropyl 4-(2,3-dichlorophenyl)-5-(3-methoxypropyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 54486898

Frequently Asked Questions

What is the IUPAC name of butyl 4-(2-chlorophenyl)-5-(4-methoxyphenyl)sulfonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of butyl 4-(2-chlorophenyl)-5-(4-methoxyphenyl)sulfonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (CID 19835205) is butyl 4-(2-chlorophenyl)-5-(4-methoxyphenyl)sulfonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for butyl 4-(2-chlorophenyl)-5-(4-methoxyphenyl)sulfonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for butyl 4-(2-chlorophenyl)-5-(4-methoxyphenyl)sulfonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is CCCCOC(=O)C1=C(C)NC(C)=C(S(=O)(=O)c2ccc(OC)cc2)C1c1ccccc1Cl.
What is the InChIKey of butyl 4-(2-chlorophenyl)-5-(4-methoxyphenyl)sulfonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is TUFVSBCURYAESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNO5S/c1-5-6-15-32-25(28)22-16(2)27-17(3)24(23(22)20-9-7-8-10-21(20)26)33(29,30)19-13-11-18(31-4)12-14-19/h7-14,23,27H,5-6,15H2,1-4H3.
What are the key properties of butyl 4-(2-chlorophenyl)-5-(4-methoxyphenyl)sulfonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
butyl 4-(2-chlorophenyl)-5-(4-methoxyphenyl)sulfonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 490.02 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(2-chlorophenyl)-5-(4-methoxyphenyl)sulfonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 19835205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).