N-(2-chloro-5-methylsulfonylphenyl)-2-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)acetamide

C18H17ClF2N2O3S — CID 34009525

IUPACN-(2-chloro-5-methylsulfonylphenyl)-2-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)acetamide
SMILESCS(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCCc3cc(F)cc(F)c32)c1
InChIInChI=1S/C18H17ClF2N2O3S/c1-27(25,26)13-4-5-14(19)16(9-13)22-17(24)10-23-6-2-3-11-7-12(20)8-15(21)18(11)23/h4-5,7-9H,2-3,6,10H2,1H3,(H,22,24)
InChIKeyKEDVWRYUFNILDW-UHFFFAOYSA-N
MW414.86 g/mol
LogP3.41
Rot. Bonds4

About N-(2-chloro-5-methylsulfonylphenyl)-2-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)acetamide

N-(2-chloro-5-methylsulfonylphenyl)-2-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)acetamide (PubChem CID 34009525) has the molecular formula C18H17ClF2N2O3S and a molecular weight of 414.86 g/mol. Its IUPAC name is N-(2-chloro-5-methylsulfonylphenyl)-2-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)acetamide.

Molecular Properties

Compound NameN-(2-chloro-5-methylsulfonylphenyl)-2-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)acetamide
PubChem CID34009525
Molecular FormulaC18H17ClF2N2O3S
Molecular Weight414.86 g/mol
Exact Mass414.06
IUPAC NameN-(2-chloro-5-methylsulfonylphenyl)-2-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)acetamide
SMILESCS(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCCc3cc(F)cc(F)c32)c1
InChIInChI=1S/C18H17ClF2N2O3S/c1-27(25,26)13-4-5-14(19)16(9-13)22-17(24)10-23-6-2-3-11-7-12(20)8-15(21)18(11)23/h4-5,7-9H,2-3,6,10H2,1H3,(H,22,24)
InChIKeyKEDVWRYUFNILDW-UHFFFAOYSA-N
XLogP3.41
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.86
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-methylsulfonylphenyl)-2-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)acetamide?
The IUPAC name of N-(2-chloro-5-methylsulfonylphenyl)-2-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)acetamide (CID 34009525) is N-(2-chloro-5-methylsulfonylphenyl)-2-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)acetamide.
What is the SMILES notation for N-(2-chloro-5-methylsulfonylphenyl)-2-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)acetamide?
The canonical SMILES for N-(2-chloro-5-methylsulfonylphenyl)-2-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)acetamide is CS(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCCc3cc(F)cc(F)c32)c1.
What is the InChIKey of N-(2-chloro-5-methylsulfonylphenyl)-2-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)acetamide?
The InChIKey is KEDVWRYUFNILDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF2N2O3S/c1-27(25,26)13-4-5-14(19)16(9-13)22-17(24)10-23-6-2-3-11-7-12(20)8-15(21)18(11)23/h4-5,7-9H,2-3,6,10H2,1H3,(H,22,24).
What are the key properties of N-(2-chloro-5-methylsulfonylphenyl)-2-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)acetamide?
N-(2-chloro-5-methylsulfonylphenyl)-2-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)acetamide has a molecular weight of 414.86 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-methylsulfonylphenyl)-2-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)acetamide is sourced from PubChem (CID 34009525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).