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

C28H36N6O3S — CID 121252209

IUPACN-[[6-[3-(N-methylanilino)propylamino]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
SMILESCC1CN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(NCCCN(C)c3ccccc3)n2)C(C)(C)C1
InChIInChI=1S/C28H36N6O3S/c1-21-19-28(2,3)34(20-21)26-23(13-9-16-30-26)27(35)32-38(36,37)25-15-8-14-24(31-25)29-17-10-18-33(4)22-11-6-5-7-12-22/h5-9,11-16,21H,10,17-20H2,1-4H3,(H,29,31)(H,32,35)
InChIKeyCEFJJSCBQRJQMO-UHFFFAOYSA-N
MW536.70 g/mol
LogP4.16
Rot. Bonds10

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

N-[[6-[3-(N-methylanilino)propylamino]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (PubChem CID 121252209) has the molecular formula C28H36N6O3S and a molecular weight of 536.70 g/mol. Its IUPAC name is N-[[6-[3-(N-methylanilino)propylamino]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[6-[3-(N-methylanilino)propylamino]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
PubChem CID121252209
Molecular FormulaC28H36N6O3S
Molecular Weight536.70 g/mol
Exact Mass536.26
IUPAC NameN-[[6-[3-(N-methylanilino)propylamino]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
SMILESCC1CN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(NCCCN(C)c3ccccc3)n2)C(C)(C)C1
InChIInChI=1S/C28H36N6O3S/c1-21-19-28(2,3)34(20-21)26-23(13-9-16-30-26)27(35)32-38(36,37)25-15-8-14-24(31-25)29-17-10-18-33(4)22-11-6-5-7-12-22/h5-9,11-16,21H,10,17-20H2,1-4H3,(H,29,31)(H,32,35)
InChIKeyCEFJJSCBQRJQMO-UHFFFAOYSA-N
XLogP4.16
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.70
LogP ≤ 54.16
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-[3-(N-methylanilino)propylamino]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The IUPAC name of N-[[6-[3-(N-methylanilino)propylamino]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (CID 121252209) is N-[[6-[3-(N-methylanilino)propylamino]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[[6-[3-(N-methylanilino)propylamino]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[[6-[3-(N-methylanilino)propylamino]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is CC1CN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(NCCCN(C)c3ccccc3)n2)C(C)(C)C1.
What is the InChIKey of N-[[6-[3-(N-methylanilino)propylamino]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The InChIKey is CEFJJSCBQRJQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O3S/c1-21-19-28(2,3)34(20-21)26-23(13-9-16-30-26)27(35)32-38(36,37)25-15-8-14-24(31-25)29-17-10-18-33(4)22-11-6-5-7-12-22/h5-9,11-16,21H,10,17-20H2,1-4H3,(H,29,31)(H,32,35).
What are the key properties of N-[[6-[3-(N-methylanilino)propylamino]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
N-[[6-[3-(N-methylanilino)propylamino]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide has a molecular weight of 536.70 g/mol, XLogP of 4.16, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[3-(N-methylanilino)propylamino]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 121252209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).