N-[[6-(2-phenoxyethylamino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide

C26H31N5O4S — CID 121250890

IUPACN-[[6-(2-phenoxyethylamino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
SMILESCC1CN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(NCCOc3ccccc3)n2)C(C)(C)C1
InChIInChI=1S/C26H31N5O4S/c1-19-17-26(2,3)31(18-19)24-21(11-8-14-28-24)25(32)30-36(33,34)23-13-7-12-22(29-23)27-15-16-35-20-9-5-4-6-10-20/h4-14,19H,15-18H2,1-3H3,(H,27,29)(H,30,32)
InChIKeyPBMJGBQTZSPUHM-UHFFFAOYSA-N
MW509.63 g/mol
LogP3.71
Rot. Bonds9

About N-[[6-(2-phenoxyethylamino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide

N-[[6-(2-phenoxyethylamino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (PubChem CID 121250890) has the molecular formula C26H31N5O4S and a molecular weight of 509.63 g/mol. Its IUPAC name is N-[[6-(2-phenoxyethylamino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[6-(2-phenoxyethylamino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
PubChem CID121250890
Molecular FormulaC26H31N5O4S
Molecular Weight509.63 g/mol
Exact Mass509.21
IUPAC NameN-[[6-(2-phenoxyethylamino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
SMILESCC1CN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(NCCOc3ccccc3)n2)C(C)(C)C1
InChIInChI=1S/C26H31N5O4S/c1-19-17-26(2,3)31(18-19)24-21(11-8-14-28-24)25(32)30-36(33,34)23-13-7-12-22(29-23)27-15-16-35-20-9-5-4-6-10-20/h4-14,19H,15-18H2,1-3H3,(H,27,29)(H,30,32)
InChIKeyPBMJGBQTZSPUHM-UHFFFAOYSA-N
XLogP3.71
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(2-phenoxyethylamino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The IUPAC name of N-[[6-(2-phenoxyethylamino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (CID 121250890) is N-[[6-(2-phenoxyethylamino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[[6-(2-phenoxyethylamino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[[6-(2-phenoxyethylamino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is CC1CN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(NCCOc3ccccc3)n2)C(C)(C)C1.
What is the InChIKey of N-[[6-(2-phenoxyethylamino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The InChIKey is PBMJGBQTZSPUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4S/c1-19-17-26(2,3)31(18-19)24-21(11-8-14-28-24)25(32)30-36(33,34)23-13-7-12-22(29-23)27-15-16-35-20-9-5-4-6-10-20/h4-14,19H,15-18H2,1-3H3,(H,27,29)(H,30,32).
What are the key properties of N-[[6-(2-phenoxyethylamino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
N-[[6-(2-phenoxyethylamino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide has a molecular weight of 509.63 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(2-phenoxyethylamino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 121250890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).