N-[4-[2-(7-chloro-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide

C27H29ClN2O3S — CID 164625772

IUPACN-[4-[2-(7-chloro-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCCc4ccc(Cl)cc43)cc2)cc1
InChIInChI=1S/C27H29ClN2O3S/c1-2-34(32,33)25-13-7-21(8-14-25)18-27(31)29-24-11-5-20(6-12-24)15-17-30-16-3-4-22-9-10-23(28)19-26(22)30/h5-14,19H,2-4,15-18H2,1H3,(H,29,31)
InChIKeyOKIFCMBNXMBIKB-UHFFFAOYSA-N
MW497.06 g/mol
LogP5.31
Rot. Bonds8

About N-[4-[2-(7-chloro-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide

N-[4-[2-(7-chloro-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide (PubChem CID 164625772) has the molecular formula C27H29ClN2O3S and a molecular weight of 497.06 g/mol. Its IUPAC name is N-[4-[2-(7-chloro-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[4-[2-(7-chloro-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
PubChem CID164625772
Molecular FormulaC27H29ClN2O3S
Molecular Weight497.06 g/mol
Exact Mass496.16
IUPAC NameN-[4-[2-(7-chloro-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCCc4ccc(Cl)cc43)cc2)cc1
InChIInChI=1S/C27H29ClN2O3S/c1-2-34(32,33)25-13-7-21(8-14-25)18-27(31)29-24-11-5-20(6-12-24)15-17-30-16-3-4-22-9-10-23(28)19-26(22)30/h5-14,19H,2-4,15-18H2,1H3,(H,29,31)
InChIKeyOKIFCMBNXMBIKB-UHFFFAOYSA-N
XLogP5.31
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.06
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(7-chloro-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide?
The IUPAC name of N-[4-[2-(7-chloro-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide (CID 164625772) is N-[4-[2-(7-chloro-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[4-[2-(7-chloro-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide?
The canonical SMILES for N-[4-[2-(7-chloro-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCCc4ccc(Cl)cc43)cc2)cc1.
What is the InChIKey of N-[4-[2-(7-chloro-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide?
The InChIKey is OKIFCMBNXMBIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O3S/c1-2-34(32,33)25-13-7-21(8-14-25)18-27(31)29-24-11-5-20(6-12-24)15-17-30-16-3-4-22-9-10-23(28)19-26(22)30/h5-14,19H,2-4,15-18H2,1H3,(H,29,31).
What are the key properties of N-[4-[2-(7-chloro-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide?
N-[4-[2-(7-chloro-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide has a molecular weight of 497.06 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(7-chloro-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide is sourced from PubChem (CID 164625772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).