5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-[(4-methylpiperazin-1-yl)sulfonylamino]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate

C25H35ClN4O7S — CID 23320827

IUPAC5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-[(4-methylpiperazin-1-yl)sulfonylamino]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(COCCNS(=O)(=O)N2CCN(C)CC2)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
InChIInChI=1S/C25H35ClN4O7S/c1-5-37-25(32)23-20(16-36-15-10-27-38(33,34)30-13-11-29(3)12-14-30)28-17(2)21(24(31)35-4)22(23)18-8-6-7-9-19(18)26/h6-9,22,27-28H,5,10-16H2,1-4H3
InChIKeySSJQCAQIDHXFFI-UHFFFAOYSA-N
MW571.10 g/mol
LogP1.39
Rot. Bonds11

About 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-[(4-methylpiperazin-1-yl)sulfonylamino]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate

5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-[(4-methylpiperazin-1-yl)sulfonylamino]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 23320827) has the molecular formula C25H35ClN4O7S and a molecular weight of 571.10 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-[(4-methylpiperazin-1-yl)sulfonylamino]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-[(4-methylpiperazin-1-yl)sulfonylamino]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID23320827
Molecular FormulaC25H35ClN4O7S
Molecular Weight571.10 g/mol
Exact Mass570.19
IUPAC Name5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-[(4-methylpiperazin-1-yl)sulfonylamino]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(COCCNS(=O)(=O)N2CCN(C)CC2)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
InChIInChI=1S/C25H35ClN4O7S/c1-5-37-25(32)23-20(16-36-15-10-27-38(33,34)30-13-11-29(3)12-14-30)28-17(2)21(24(31)35-4)22(23)18-8-6-7-9-19(18)26/h6-9,22,27-28H,5,10-16H2,1-4H3
InChIKeySSJQCAQIDHXFFI-UHFFFAOYSA-N
XLogP1.39
TPSA126.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.10
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-[(4-methylpiperazin-1-yl)sulfonylamino]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-[(4-methylpiperazin-1-yl)sulfonylamino]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 23320827) is 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-[(4-methylpiperazin-1-yl)sulfonylamino]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-[(4-methylpiperazin-1-yl)sulfonylamino]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-[(4-methylpiperazin-1-yl)sulfonylamino]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(COCCNS(=O)(=O)N2CCN(C)CC2)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.
What is the InChIKey of 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-[(4-methylpiperazin-1-yl)sulfonylamino]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is SSJQCAQIDHXFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClN4O7S/c1-5-37-25(32)23-20(16-36-15-10-27-38(33,34)30-13-11-29(3)12-14-30)28-17(2)21(24(31)35-4)22(23)18-8-6-7-9-19(18)26/h6-9,22,27-28H,5,10-16H2,1-4H3.
What are the key properties of 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-[(4-methylpiperazin-1-yl)sulfonylamino]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-[(4-methylpiperazin-1-yl)sulfonylamino]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 571.10 g/mol, XLogP of 1.39, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-[(4-methylpiperazin-1-yl)sulfonylamino]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 23320827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).