2-phenyl-N-[(1S)-1-phenylpropyl]-3-propan-2-ylsulfinylquinoline-4-carboxamide

C28H28N2O2S — CID 53323749

IUPAC2-phenyl-N-[(1S)-1-phenylpropyl]-3-propan-2-ylsulfinylquinoline-4-carboxamide
SMILESCC[C@H](NC(=O)c1c(S(=O)C(C)C)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C28H28N2O2S/c1-4-23(20-13-7-5-8-14-20)30-28(31)25-22-17-11-12-18-24(22)29-26(21-15-9-6-10-16-21)27(25)33(32)19(2)3/h5-19,23H,4H2,1-3H3,(H,30,31)/t23-,33?/m0/s1
InChIKeyVWQIGNRYSHYIOH-SBYCOZGSSA-N
MW456.61 g/mol
LogP6.30
Rot. Bonds7

About 2-phenyl-N-[(1S)-1-phenylpropyl]-3-propan-2-ylsulfinylquinoline-4-carboxamide

2-phenyl-N-[(1S)-1-phenylpropyl]-3-propan-2-ylsulfinylquinoline-4-carboxamide (PubChem CID 53323749) has the molecular formula C28H28N2O2S and a molecular weight of 456.61 g/mol. Its IUPAC name is 2-phenyl-N-[(1S)-1-phenylpropyl]-3-propan-2-ylsulfinylquinoline-4-carboxamide.

Molecular Properties

Compound Name2-phenyl-N-[(1S)-1-phenylpropyl]-3-propan-2-ylsulfinylquinoline-4-carboxamide
PubChem CID53323749
Molecular FormulaC28H28N2O2S
Molecular Weight456.61 g/mol
Exact Mass456.19
IUPAC Name2-phenyl-N-[(1S)-1-phenylpropyl]-3-propan-2-ylsulfinylquinoline-4-carboxamide
SMILESCC[C@H](NC(=O)c1c(S(=O)C(C)C)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C28H28N2O2S/c1-4-23(20-13-7-5-8-14-20)30-28(31)25-22-17-11-12-18-24(22)29-26(21-15-9-6-10-16-21)27(25)33(32)19(2)3/h5-19,23H,4H2,1-3H3,(H,30,31)/t23-,33?/m0/s1
InChIKeyVWQIGNRYSHYIOH-SBYCOZGSSA-N
XLogP6.30
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.61
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[(1S)-1-phenylpropyl]-3-propan-2-ylsulfinylquinoline-4-carboxamide?
The IUPAC name of 2-phenyl-N-[(1S)-1-phenylpropyl]-3-propan-2-ylsulfinylquinoline-4-carboxamide (CID 53323749) is 2-phenyl-N-[(1S)-1-phenylpropyl]-3-propan-2-ylsulfinylquinoline-4-carboxamide.
What is the SMILES notation for 2-phenyl-N-[(1S)-1-phenylpropyl]-3-propan-2-ylsulfinylquinoline-4-carboxamide?
The canonical SMILES for 2-phenyl-N-[(1S)-1-phenylpropyl]-3-propan-2-ylsulfinylquinoline-4-carboxamide is CC[C@H](NC(=O)c1c(S(=O)C(C)C)c(-c2ccccc2)nc2ccccc12)c1ccccc1.
What is the InChIKey of 2-phenyl-N-[(1S)-1-phenylpropyl]-3-propan-2-ylsulfinylquinoline-4-carboxamide?
The InChIKey is VWQIGNRYSHYIOH-SBYCOZGSSA-N. The full InChI is InChI=1S/C28H28N2O2S/c1-4-23(20-13-7-5-8-14-20)30-28(31)25-22-17-11-12-18-24(22)29-26(21-15-9-6-10-16-21)27(25)33(32)19(2)3/h5-19,23H,4H2,1-3H3,(H,30,31)/t23-,33?/m0/s1.
What are the key properties of 2-phenyl-N-[(1S)-1-phenylpropyl]-3-propan-2-ylsulfinylquinoline-4-carboxamide?
2-phenyl-N-[(1S)-1-phenylpropyl]-3-propan-2-ylsulfinylquinoline-4-carboxamide has a molecular weight of 456.61 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[(1S)-1-phenylpropyl]-3-propan-2-ylsulfinylquinoline-4-carboxamide is sourced from PubChem (CID 53323749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).