N-[(1S)-2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-1-phenylethyl]-3-(4-methylphenyl)sulfonylpropanamide

C27H28N2O4S — CID 95091954

IUPACN-[(1S)-2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-1-phenylethyl]-3-(4-methylphenyl)sulfonylpropanamide
SMILESCc1ccc(S(=O)(=O)CCC(=O)N[C@H](C(=O)N2CCCc3ccccc32)c2ccccc2)cc1
InChIInChI=1S/C27H28N2O4S/c1-20-13-15-23(16-14-20)34(32,33)19-17-25(30)28-26(22-9-3-2-4-10-22)27(31)29-18-7-11-21-8-5-6-12-24(21)29/h2-6,8-10,12-16,26H,7,11,17-19H2,1H3,(H,28,30)/t26-/m0/s1
InChIKeyPFFJXVYZNAKYCT-SANMLTNESA-N
MW476.60 g/mol
LogP4.00
Rot. Bonds7

About N-[(1S)-2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-1-phenylethyl]-3-(4-methylphenyl)sulfonylpropanamide

N-[(1S)-2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-1-phenylethyl]-3-(4-methylphenyl)sulfonylpropanamide (PubChem CID 95091954) has the molecular formula C27H28N2O4S and a molecular weight of 476.60 g/mol. Its IUPAC name is N-[(1S)-2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-1-phenylethyl]-3-(4-methylphenyl)sulfonylpropanamide.

Molecular Properties

Compound NameN-[(1S)-2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-1-phenylethyl]-3-(4-methylphenyl)sulfonylpropanamide
PubChem CID95091954
Molecular FormulaC27H28N2O4S
Molecular Weight476.60 g/mol
Exact Mass476.18
IUPAC NameN-[(1S)-2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-1-phenylethyl]-3-(4-methylphenyl)sulfonylpropanamide
SMILESCc1ccc(S(=O)(=O)CCC(=O)N[C@H](C(=O)N2CCCc3ccccc32)c2ccccc2)cc1
InChIInChI=1S/C27H28N2O4S/c1-20-13-15-23(16-14-20)34(32,33)19-17-25(30)28-26(22-9-3-2-4-10-22)27(31)29-18-7-11-21-8-5-6-12-24(21)29/h2-6,8-10,12-16,26H,7,11,17-19H2,1H3,(H,28,30)/t26-/m0/s1
InChIKeyPFFJXVYZNAKYCT-SANMLTNESA-N
XLogP4.00
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-1-phenylethyl]-3-(4-methoxyphenyl)sulfonylpropanamide
CID 95091925
N-[2-[[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]benzamide
CID 53125901
N-[2-[[(1R)-2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]benzamide
CID 95091921
N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-1-phenylethyl]-2-(3-methoxyphenyl)acetamide
CID 53125928
N-[(1S)-2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-1-phenylethyl]-2-(3-fluorophenyl)acetamide
CID 95092008
N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-1-phenylethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 53125923
N-[(1S)-2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-1-phenylethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 95091970
2-(3,4-diethoxyphenyl)-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-1-phenylethyl]acetamide
CID 53125952
N-[(1S)-2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-1-phenylethyl]-4-ethoxybenzamide
CID 95092000
[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]carbamic acid
CID 70362593
1,3-bis(3,4-dihydro-2H-quinolin-1-yl)-2-phenylpropane-1,3-dione
CID 3397137
N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-1-phenylethyl]-2,4-dimethoxybenzamide
CID 53125902

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-1-phenylethyl]-3-(4-methylphenyl)sulfonylpropanamide?
The IUPAC name of N-[(1S)-2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-1-phenylethyl]-3-(4-methylphenyl)sulfonylpropanamide (CID 95091954) is N-[(1S)-2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-1-phenylethyl]-3-(4-methylphenyl)sulfonylpropanamide.
What is the SMILES notation for N-[(1S)-2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-1-phenylethyl]-3-(4-methylphenyl)sulfonylpropanamide?
The canonical SMILES for N-[(1S)-2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-1-phenylethyl]-3-(4-methylphenyl)sulfonylpropanamide is Cc1ccc(S(=O)(=O)CCC(=O)N[C@H](C(=O)N2CCCc3ccccc32)c2ccccc2)cc1.
What is the InChIKey of N-[(1S)-2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-1-phenylethyl]-3-(4-methylphenyl)sulfonylpropanamide?
The InChIKey is PFFJXVYZNAKYCT-SANMLTNESA-N. The full InChI is InChI=1S/C27H28N2O4S/c1-20-13-15-23(16-14-20)34(32,33)19-17-25(30)28-26(22-9-3-2-4-10-22)27(31)29-18-7-11-21-8-5-6-12-24(21)29/h2-6,8-10,12-16,26H,7,11,17-19H2,1H3,(H,28,30)/t26-/m0/s1.
What are the key properties of N-[(1S)-2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-1-phenylethyl]-3-(4-methylphenyl)sulfonylpropanamide?
N-[(1S)-2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-1-phenylethyl]-3-(4-methylphenyl)sulfonylpropanamide has a molecular weight of 476.60 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-1-phenylethyl]-3-(4-methylphenyl)sulfonylpropanamide is sourced from PubChem (CID 95091954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).