N-(2-chloro-4-methylsulfonylphenyl)-2-[2-(6,8-dichloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]cyclopropane-1-carboxamide

C22H21Cl3N2O4S — CID 71148174

IUPACN-(2-chloro-4-methylsulfonylphenyl)-2-[2-(6,8-dichloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]cyclopropane-1-carboxamide
SMILESCS(=O)(=O)c1ccc(NC(=O)C2CC2CC(=O)N2CCCc3cc(Cl)cc(Cl)c32)c(Cl)c1
InChIInChI=1S/C22H21Cl3N2O4S/c1-32(30,31)15-4-5-19(17(24)11-15)26-22(29)16-8-13(16)9-20(28)27-6-2-3-12-7-14(23)10-18(25)21(12)27/h4-5,7,10-11,13,16H,2-3,6,8-9H2,1H3,(H,26,29)
InChIKeyFLANYGRTOYSUMI-UHFFFAOYSA-N
MW515.85 g/mol
LogP4.99
Rot. Bonds5

About N-(2-chloro-4-methylsulfonylphenyl)-2-[2-(6,8-dichloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]cyclopropane-1-carboxamide

N-(2-chloro-4-methylsulfonylphenyl)-2-[2-(6,8-dichloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]cyclopropane-1-carboxamide (PubChem CID 71148174) has the molecular formula C22H21Cl3N2O4S and a molecular weight of 515.85 g/mol. Its IUPAC name is N-(2-chloro-4-methylsulfonylphenyl)-2-[2-(6,8-dichloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylsulfonylphenyl)-2-[2-(6,8-dichloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]cyclopropane-1-carboxamide
PubChem CID71148174
Molecular FormulaC22H21Cl3N2O4S
Molecular Weight515.85 g/mol
Exact Mass514.03
IUPAC NameN-(2-chloro-4-methylsulfonylphenyl)-2-[2-(6,8-dichloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]cyclopropane-1-carboxamide
SMILESCS(=O)(=O)c1ccc(NC(=O)C2CC2CC(=O)N2CCCc3cc(Cl)cc(Cl)c32)c(Cl)c1
InChIInChI=1S/C22H21Cl3N2O4S/c1-32(30,31)15-4-5-19(17(24)11-15)26-22(29)16-8-13(16)9-20(28)27-6-2-3-12-7-14(23)10-18(25)21(12)27/h4-5,7,10-11,13,16H,2-3,6,8-9H2,1H3,(H,26,29)
InChIKeyFLANYGRTOYSUMI-UHFFFAOYSA-N
XLogP4.99
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.85
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylsulfonylphenyl)-2-[2-(6,8-dichloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]cyclopropane-1-carboxamide?
The IUPAC name of N-(2-chloro-4-methylsulfonylphenyl)-2-[2-(6,8-dichloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]cyclopropane-1-carboxamide (CID 71148174) is N-(2-chloro-4-methylsulfonylphenyl)-2-[2-(6,8-dichloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-(2-chloro-4-methylsulfonylphenyl)-2-[2-(6,8-dichloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]cyclopropane-1-carboxamide?
The canonical SMILES for N-(2-chloro-4-methylsulfonylphenyl)-2-[2-(6,8-dichloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]cyclopropane-1-carboxamide is CS(=O)(=O)c1ccc(NC(=O)C2CC2CC(=O)N2CCCc3cc(Cl)cc(Cl)c32)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-methylsulfonylphenyl)-2-[2-(6,8-dichloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]cyclopropane-1-carboxamide?
The InChIKey is FLANYGRTOYSUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl3N2O4S/c1-32(30,31)15-4-5-19(17(24)11-15)26-22(29)16-8-13(16)9-20(28)27-6-2-3-12-7-14(23)10-18(25)21(12)27/h4-5,7,10-11,13,16H,2-3,6,8-9H2,1H3,(H,26,29).
What are the key properties of N-(2-chloro-4-methylsulfonylphenyl)-2-[2-(6,8-dichloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]cyclopropane-1-carboxamide?
N-(2-chloro-4-methylsulfonylphenyl)-2-[2-(6,8-dichloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]cyclopropane-1-carboxamide has a molecular weight of 515.85 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylsulfonylphenyl)-2-[2-(6,8-dichloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 71148174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).