2-[[4-[4-(3-cyanophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methyl-N-phenylmethoxypropanamide

C30H31N3O4S — CID 18379485

IUPAC2-[[4-[4-(3-cyanophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methyl-N-phenylmethoxypropanamide
SMILESCc1cc(C2=CCN(S(=O)(=O)C(C)(C)C(=O)NOCc3ccccc3)CC2)ccc1-c1cccc(C#N)c1
InChIInChI=1S/C30H31N3O4S/c1-22-18-26(12-13-28(22)27-11-7-10-24(19-27)20-31)25-14-16-33(17-15-25)38(35,36)30(2,3)29(34)32-37-21-23-8-5-4-6-9-23/h4-14,18-19H,15-17,21H2,1-3H3,(H,32,34)
InChIKeyYQAAMTVEXJDZEY-UHFFFAOYSA-N
MW529.66 g/mol
LogP4.98
Rot. Bonds8

About 2-[[4-[4-(3-cyanophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methyl-N-phenylmethoxypropanamide

2-[[4-[4-(3-cyanophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methyl-N-phenylmethoxypropanamide (PubChem CID 18379485) has the molecular formula C30H31N3O4S and a molecular weight of 529.66 g/mol. Its IUPAC name is 2-[[4-[4-(3-cyanophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methyl-N-phenylmethoxypropanamide.

Molecular Properties

Compound Name2-[[4-[4-(3-cyanophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methyl-N-phenylmethoxypropanamide
PubChem CID18379485
Molecular FormulaC30H31N3O4S
Molecular Weight529.66 g/mol
Exact Mass529.20
IUPAC Name2-[[4-[4-(3-cyanophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methyl-N-phenylmethoxypropanamide
SMILESCc1cc(C2=CCN(S(=O)(=O)C(C)(C)C(=O)NOCc3ccccc3)CC2)ccc1-c1cccc(C#N)c1
InChIInChI=1S/C30H31N3O4S/c1-22-18-26(12-13-28(22)27-11-7-10-24(19-27)20-31)25-14-16-33(17-15-25)38(35,36)30(2,3)29(34)32-37-21-23-8-5-4-6-9-23/h4-14,18-19H,15-17,21H2,1-3H3,(H,32,34)
InChIKeyYQAAMTVEXJDZEY-UHFFFAOYSA-N
XLogP4.98
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.66
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(3-cyanophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methyl-N-phenylmethoxypropanamide?
The IUPAC name of 2-[[4-[4-(3-cyanophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methyl-N-phenylmethoxypropanamide (CID 18379485) is 2-[[4-[4-(3-cyanophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methyl-N-phenylmethoxypropanamide.
What is the SMILES notation for 2-[[4-[4-(3-cyanophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methyl-N-phenylmethoxypropanamide?
The canonical SMILES for 2-[[4-[4-(3-cyanophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methyl-N-phenylmethoxypropanamide is Cc1cc(C2=CCN(S(=O)(=O)C(C)(C)C(=O)NOCc3ccccc3)CC2)ccc1-c1cccc(C#N)c1.
What is the InChIKey of 2-[[4-[4-(3-cyanophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methyl-N-phenylmethoxypropanamide?
The InChIKey is YQAAMTVEXJDZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O4S/c1-22-18-26(12-13-28(22)27-11-7-10-24(19-27)20-31)25-14-16-33(17-15-25)38(35,36)30(2,3)29(34)32-37-21-23-8-5-4-6-9-23/h4-14,18-19H,15-17,21H2,1-3H3,(H,32,34).
What are the key properties of 2-[[4-[4-(3-cyanophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methyl-N-phenylmethoxypropanamide?
2-[[4-[4-(3-cyanophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methyl-N-phenylmethoxypropanamide has a molecular weight of 529.66 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(3-cyanophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methyl-N-phenylmethoxypropanamide is sourced from PubChem (CID 18379485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).