2-[4-(2,6-dichlorophenyl)-6-[2-[2-(methanesulfonamido)phenyl]ethyl]-3,5-bis(methoxycarbonyl)-1,4-dihydropyridin-2-yl]acetic acid

C26H26Cl2N2O8S — CID 18765933

IUPAC2-[4-(2,6-dichlorophenyl)-6-[2-[2-(methanesulfonamido)phenyl]ethyl]-3,5-bis(methoxycarbonyl)-1,4-dihydropyridin-2-yl]acetic acid
SMILESCOC(=O)C1=C(CCc2ccccc2NS(C)(=O)=O)NC(CC(=O)O)=C(C(=O)OC)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C26H26Cl2N2O8S/c1-37-25(33)22-18(12-11-14-7-4-5-10-17(14)30-39(3,35)36)29-19(13-20(31)32)23(26(34)38-2)24(22)21-15(27)8-6-9-16(21)28/h4-10,24,29-30H,11-13H2,1-3H3,(H,31,32)
InChIKeyGFDROBFJTPMIQA-UHFFFAOYSA-N
MW597.47 g/mol
LogP4.01
Rot. Bonds10

About 2-[4-(2,6-dichlorophenyl)-6-[2-[2-(methanesulfonamido)phenyl]ethyl]-3,5-bis(methoxycarbonyl)-1,4-dihydropyridin-2-yl]acetic acid

2-[4-(2,6-dichlorophenyl)-6-[2-[2-(methanesulfonamido)phenyl]ethyl]-3,5-bis(methoxycarbonyl)-1,4-dihydropyridin-2-yl]acetic acid (PubChem CID 18765933) has the molecular formula C26H26Cl2N2O8S and a molecular weight of 597.47 g/mol. Its IUPAC name is 2-[4-(2,6-dichlorophenyl)-6-[2-[2-(methanesulfonamido)phenyl]ethyl]-3,5-bis(methoxycarbonyl)-1,4-dihydropyridin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2,6-dichlorophenyl)-6-[2-[2-(methanesulfonamido)phenyl]ethyl]-3,5-bis(methoxycarbonyl)-1,4-dihydropyridin-2-yl]acetic acid
PubChem CID18765933
Molecular FormulaC26H26Cl2N2O8S
Molecular Weight597.47 g/mol
Exact Mass596.08
IUPAC Name2-[4-(2,6-dichlorophenyl)-6-[2-[2-(methanesulfonamido)phenyl]ethyl]-3,5-bis(methoxycarbonyl)-1,4-dihydropyridin-2-yl]acetic acid
SMILESCOC(=O)C1=C(CCc2ccccc2NS(C)(=O)=O)NC(CC(=O)O)=C(C(=O)OC)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C26H26Cl2N2O8S/c1-37-25(33)22-18(12-11-14-7-4-5-10-17(14)30-39(3,35)36)29-19(13-20(31)32)23(26(34)38-2)24(22)21-15(27)8-6-9-16(21)28/h4-10,24,29-30H,11-13H2,1-3H3,(H,31,32)
InChIKeyGFDROBFJTPMIQA-UHFFFAOYSA-N
XLogP4.01
TPSA148.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.47
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-dichlorophenyl)-6-[2-[2-(methanesulfonamido)phenyl]ethyl]-3,5-bis(methoxycarbonyl)-1,4-dihydropyridin-2-yl]acetic acid?
The IUPAC name of 2-[4-(2,6-dichlorophenyl)-6-[2-[2-(methanesulfonamido)phenyl]ethyl]-3,5-bis(methoxycarbonyl)-1,4-dihydropyridin-2-yl]acetic acid (CID 18765933) is 2-[4-(2,6-dichlorophenyl)-6-[2-[2-(methanesulfonamido)phenyl]ethyl]-3,5-bis(methoxycarbonyl)-1,4-dihydropyridin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(2,6-dichlorophenyl)-6-[2-[2-(methanesulfonamido)phenyl]ethyl]-3,5-bis(methoxycarbonyl)-1,4-dihydropyridin-2-yl]acetic acid?
The canonical SMILES for 2-[4-(2,6-dichlorophenyl)-6-[2-[2-(methanesulfonamido)phenyl]ethyl]-3,5-bis(methoxycarbonyl)-1,4-dihydropyridin-2-yl]acetic acid is COC(=O)C1=C(CCc2ccccc2NS(C)(=O)=O)NC(CC(=O)O)=C(C(=O)OC)C1c1c(Cl)cccc1Cl.
What is the InChIKey of 2-[4-(2,6-dichlorophenyl)-6-[2-[2-(methanesulfonamido)phenyl]ethyl]-3,5-bis(methoxycarbonyl)-1,4-dihydropyridin-2-yl]acetic acid?
The InChIKey is GFDROBFJTPMIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N2O8S/c1-37-25(33)22-18(12-11-14-7-4-5-10-17(14)30-39(3,35)36)29-19(13-20(31)32)23(26(34)38-2)24(22)21-15(27)8-6-9-16(21)28/h4-10,24,29-30H,11-13H2,1-3H3,(H,31,32).
What are the key properties of 2-[4-(2,6-dichlorophenyl)-6-[2-[2-(methanesulfonamido)phenyl]ethyl]-3,5-bis(methoxycarbonyl)-1,4-dihydropyridin-2-yl]acetic acid?
2-[4-(2,6-dichlorophenyl)-6-[2-[2-(methanesulfonamido)phenyl]ethyl]-3,5-bis(methoxycarbonyl)-1,4-dihydropyridin-2-yl]acetic acid has a molecular weight of 597.47 g/mol, XLogP of 4.01, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-dichlorophenyl)-6-[2-[2-(methanesulfonamido)phenyl]ethyl]-3,5-bis(methoxycarbonyl)-1,4-dihydropyridin-2-yl]acetic acid is sourced from PubChem (CID 18765933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).