butan-2-yl 4-(2,3-dichlorophenyl)-5-(4-hydroxyphenyl)sulfonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

C24H25Cl2NO5S — CID 70073989

IUPACbutan-2-yl 4-(2,3-dichlorophenyl)-5-(4-hydroxyphenyl)sulfonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCCC(C)OC(=O)C1=C(C)NC(C)=C(S(=O)(=O)c2ccc(O)cc2)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C24H25Cl2NO5S/c1-5-13(2)32-24(29)20-14(3)27-15(4)23(21(20)18-7-6-8-19(25)22(18)26)33(30,31)17-11-9-16(28)10-12-17/h6-13,21,27-28H,5H2,1-4H3
InChIKeyCVEWQNSJGCJCFZ-UHFFFAOYSA-N
MW510.44 g/mol
LogP5.71
Rot. Bonds6

About butan-2-yl 4-(2,3-dichlorophenyl)-5-(4-hydroxyphenyl)sulfonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

butan-2-yl 4-(2,3-dichlorophenyl)-5-(4-hydroxyphenyl)sulfonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 70073989) has the molecular formula C24H25Cl2NO5S and a molecular weight of 510.44 g/mol. Its IUPAC name is butan-2-yl 4-(2,3-dichlorophenyl)-5-(4-hydroxyphenyl)sulfonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namebutan-2-yl 4-(2,3-dichlorophenyl)-5-(4-hydroxyphenyl)sulfonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
PubChem CID70073989
Molecular FormulaC24H25Cl2NO5S
Molecular Weight510.44 g/mol
Exact Mass509.08
IUPAC Namebutan-2-yl 4-(2,3-dichlorophenyl)-5-(4-hydroxyphenyl)sulfonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCCC(C)OC(=O)C1=C(C)NC(C)=C(S(=O)(=O)c2ccc(O)cc2)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C24H25Cl2NO5S/c1-5-13(2)32-24(29)20-14(3)27-15(4)23(21(20)18-7-6-8-19(25)22(18)26)33(30,31)17-11-9-16(28)10-12-17/h6-13,21,27-28H,5H2,1-4H3
InChIKeyCVEWQNSJGCJCFZ-UHFFFAOYSA-N
XLogP5.71
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.44
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl 4-(2,3-dichlorophenyl)-5-(4-hydroxyphenyl)sulfonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of butan-2-yl 4-(2,3-dichlorophenyl)-5-(4-hydroxyphenyl)sulfonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (CID 70073989) is butan-2-yl 4-(2,3-dichlorophenyl)-5-(4-hydroxyphenyl)sulfonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for butan-2-yl 4-(2,3-dichlorophenyl)-5-(4-hydroxyphenyl)sulfonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for butan-2-yl 4-(2,3-dichlorophenyl)-5-(4-hydroxyphenyl)sulfonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is CCC(C)OC(=O)C1=C(C)NC(C)=C(S(=O)(=O)c2ccc(O)cc2)C1c1cccc(Cl)c1Cl.
What is the InChIKey of butan-2-yl 4-(2,3-dichlorophenyl)-5-(4-hydroxyphenyl)sulfonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is CVEWQNSJGCJCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2NO5S/c1-5-13(2)32-24(29)20-14(3)27-15(4)23(21(20)18-7-6-8-19(25)22(18)26)33(30,31)17-11-9-16(28)10-12-17/h6-13,21,27-28H,5H2,1-4H3.
What are the key properties of butan-2-yl 4-(2,3-dichlorophenyl)-5-(4-hydroxyphenyl)sulfonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
butan-2-yl 4-(2,3-dichlorophenyl)-5-(4-hydroxyphenyl)sulfonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 510.44 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 4-(2,3-dichlorophenyl)-5-(4-hydroxyphenyl)sulfonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 70073989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).