2-(benzylamino)-N-[(6-methyl-2-pyridinyl)sulfonyl]-6-(6-propan-2-yloxy-3-pyridinyl)pyridine-3-carboxamide

C27H27N5O4S — CID 131989980

IUPAC2-(benzylamino)-N-[(6-methyl-2-pyridinyl)sulfonyl]-6-(6-propan-2-yloxy-3-pyridinyl)pyridine-3-carboxamide
SMILESCc1cccc(S(=O)(=O)NC(=O)c2ccc(-c3ccc(OC(C)C)nc3)nc2NCc2ccccc2)n1
InChIInChI=1S/C27H27N5O4S/c1-18(2)36-24-15-12-21(17-28-24)23-14-13-22(26(31-23)29-16-20-9-5-4-6-10-20)27(33)32-37(34,35)25-11-7-8-19(3)30-25/h4-15,17-18H,16H2,1-3H3,(H,29,31)(H,32,33)
InChIKeyBMXRAGCKAAHDQM-UHFFFAOYSA-N
MW517.61 g/mol
LogP4.37
Rot. Bonds9

About 2-(benzylamino)-N-[(6-methyl-2-pyridinyl)sulfonyl]-6-(6-propan-2-yloxy-3-pyridinyl)pyridine-3-carboxamide

2-(benzylamino)-N-[(6-methyl-2-pyridinyl)sulfonyl]-6-(6-propan-2-yloxy-3-pyridinyl)pyridine-3-carboxamide (PubChem CID 131989980) has the molecular formula C27H27N5O4S and a molecular weight of 517.61 g/mol. Its IUPAC name is 2-(benzylamino)-N-[(6-methyl-2-pyridinyl)sulfonyl]-6-(6-propan-2-yloxy-3-pyridinyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(benzylamino)-N-[(6-methyl-2-pyridinyl)sulfonyl]-6-(6-propan-2-yloxy-3-pyridinyl)pyridine-3-carboxamide
PubChem CID131989980
Molecular FormulaC27H27N5O4S
Molecular Weight517.61 g/mol
Exact Mass517.18
IUPAC Name2-(benzylamino)-N-[(6-methyl-2-pyridinyl)sulfonyl]-6-(6-propan-2-yloxy-3-pyridinyl)pyridine-3-carboxamide
SMILESCc1cccc(S(=O)(=O)NC(=O)c2ccc(-c3ccc(OC(C)C)nc3)nc2NCc2ccccc2)n1
InChIInChI=1S/C27H27N5O4S/c1-18(2)36-24-15-12-21(17-28-24)23-14-13-22(26(31-23)29-16-20-9-5-4-6-10-20)27(33)32-37(34,35)25-11-7-8-19(3)30-25/h4-15,17-18H,16H2,1-3H3,(H,29,31)(H,32,33)
InChIKeyBMXRAGCKAAHDQM-UHFFFAOYSA-N
XLogP4.37
TPSA123.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-N-[(6-methyl-2-pyridinyl)sulfonyl]-6-(6-propan-2-yloxy-3-pyridinyl)pyridine-3-carboxamide?
The IUPAC name of 2-(benzylamino)-N-[(6-methyl-2-pyridinyl)sulfonyl]-6-(6-propan-2-yloxy-3-pyridinyl)pyridine-3-carboxamide (CID 131989980) is 2-(benzylamino)-N-[(6-methyl-2-pyridinyl)sulfonyl]-6-(6-propan-2-yloxy-3-pyridinyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(benzylamino)-N-[(6-methyl-2-pyridinyl)sulfonyl]-6-(6-propan-2-yloxy-3-pyridinyl)pyridine-3-carboxamide?
The canonical SMILES for 2-(benzylamino)-N-[(6-methyl-2-pyridinyl)sulfonyl]-6-(6-propan-2-yloxy-3-pyridinyl)pyridine-3-carboxamide is Cc1cccc(S(=O)(=O)NC(=O)c2ccc(-c3ccc(OC(C)C)nc3)nc2NCc2ccccc2)n1.
What is the InChIKey of 2-(benzylamino)-N-[(6-methyl-2-pyridinyl)sulfonyl]-6-(6-propan-2-yloxy-3-pyridinyl)pyridine-3-carboxamide?
The InChIKey is BMXRAGCKAAHDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O4S/c1-18(2)36-24-15-12-21(17-28-24)23-14-13-22(26(31-23)29-16-20-9-5-4-6-10-20)27(33)32-37(34,35)25-11-7-8-19(3)30-25/h4-15,17-18H,16H2,1-3H3,(H,29,31)(H,32,33).
What are the key properties of 2-(benzylamino)-N-[(6-methyl-2-pyridinyl)sulfonyl]-6-(6-propan-2-yloxy-3-pyridinyl)pyridine-3-carboxamide?
2-(benzylamino)-N-[(6-methyl-2-pyridinyl)sulfonyl]-6-(6-propan-2-yloxy-3-pyridinyl)pyridine-3-carboxamide has a molecular weight of 517.61 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-N-[(6-methyl-2-pyridinyl)sulfonyl]-6-(6-propan-2-yloxy-3-pyridinyl)pyridine-3-carboxamide is sourced from PubChem (CID 131989980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).