2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid

C27H29N3O4S — CID 53024901

IUPAC2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid
SMILESCc1ccccc1C1=CCN(c2ncc(NS(=O)(=O)c3ccc(C(C)C)cc3)cc2C(=O)O)CC1
InChIInChI=1S/C27H29N3O4S/c1-18(2)20-8-10-23(11-9-20)35(33,34)29-22-16-25(27(31)32)26(28-17-22)30-14-12-21(13-15-30)24-7-5-4-6-19(24)3/h4-12,16-18,29H,13-15H2,1-3H3,(H,31,32)
InChIKeyQBPSQOOZNDJASU-UHFFFAOYSA-N
MW491.61 g/mol
LogP5.31
Rot. Bonds7

About 2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid

2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid (PubChem CID 53024901) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is 2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid
PubChem CID53024901
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC Name2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid
SMILESCc1ccccc1C1=CCN(c2ncc(NS(=O)(=O)c3ccc(C(C)C)cc3)cc2C(=O)O)CC1
InChIInChI=1S/C27H29N3O4S/c1-18(2)20-8-10-23(11-9-20)35(33,34)29-22-16-25(27(31)32)26(28-17-22)30-14-12-21(13-15-30)24-7-5-4-6-19(24)3/h4-12,16-18,29H,13-15H2,1-3H3,(H,31,32)
InChIKeyQBPSQOOZNDJASU-UHFFFAOYSA-N
XLogP5.31
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.61
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid (CID 53024901) is 2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid is Cc1ccccc1C1=CCN(c2ncc(NS(=O)(=O)c3ccc(C(C)C)cc3)cc2C(=O)O)CC1.
What is the InChIKey of 2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid?
The InChIKey is QBPSQOOZNDJASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-18(2)20-8-10-23(11-9-20)35(33,34)29-22-16-25(27(31)32)26(28-17-22)30-14-12-21(13-15-30)24-7-5-4-6-19(24)3/h4-12,16-18,29H,13-15H2,1-3H3,(H,31,32).
What are the key properties of 2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid?
2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid has a molecular weight of 491.61 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 53024901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).