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

C31H38N2O4S — CID 164619354

IUPAC2-(4-ethylsulfonylphenyl)-N-[4-[2-[7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCCc4ccc(OC(C)(C)C)cc43)cc2)cc1
InChIInChI=1S/C31H38N2O4S/c1-5-38(35,36)28-16-10-24(11-17-28)21-30(34)32-26-13-8-23(9-14-26)18-20-33-19-6-7-25-12-15-27(22-29(25)33)37-31(2,3)4/h8-17,22H,5-7,18-21H2,1-4H3,(H,32,34)
InChIKeyRNRCQSFNBVOHIP-UHFFFAOYSA-N
MW534.72 g/mol
LogP5.83
Rot. Bonds9

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

2-(4-ethylsulfonylphenyl)-N-[4-[2-[7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide (PubChem CID 164619354) has the molecular formula C31H38N2O4S and a molecular weight of 534.72 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-[4-[2-[7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)-N-[4-[2-[7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide
PubChem CID164619354
Molecular FormulaC31H38N2O4S
Molecular Weight534.72 g/mol
Exact Mass534.26
IUPAC Name2-(4-ethylsulfonylphenyl)-N-[4-[2-[7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCCc4ccc(OC(C)(C)C)cc43)cc2)cc1
InChIInChI=1S/C31H38N2O4S/c1-5-38(35,36)28-16-10-24(11-17-28)21-30(34)32-26-13-8-23(9-14-26)18-20-33-19-6-7-25-12-15-27(22-29(25)33)37-31(2,3)4/h8-17,22H,5-7,18-21H2,1-4H3,(H,32,34)
InChIKeyRNRCQSFNBVOHIP-UHFFFAOYSA-N
XLogP5.83
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.72
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[4-[2-[7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide?
The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[4-[2-[7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide (CID 164619354) is 2-(4-ethylsulfonylphenyl)-N-[4-[2-[7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide.
What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-N-[4-[2-[7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-[4-[2-[7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCCc4ccc(OC(C)(C)C)cc43)cc2)cc1.
What is the InChIKey of 2-(4-ethylsulfonylphenyl)-N-[4-[2-[7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide?
The InChIKey is RNRCQSFNBVOHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O4S/c1-5-38(35,36)28-16-10-24(11-17-28)21-30(34)32-26-13-8-23(9-14-26)18-20-33-19-6-7-25-12-15-27(22-29(25)33)37-31(2,3)4/h8-17,22H,5-7,18-21H2,1-4H3,(H,32,34).
What are the key properties of 2-(4-ethylsulfonylphenyl)-N-[4-[2-[7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide?
2-(4-ethylsulfonylphenyl)-N-[4-[2-[7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide has a molecular weight of 534.72 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfonylphenyl)-N-[4-[2-[7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide is sourced from PubChem (CID 164619354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).