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

C26H30ClN5O3S — CID 121251308

IUPACN-[[6-[2-(4-chlorophenyl)ethylamino]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
SMILESCC1CN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(NCCc3ccc(Cl)cc3)n2)C(C)(C)C1
InChIInChI=1S/C26H30ClN5O3S/c1-18-16-26(2,3)32(17-18)24-21(6-5-14-29-24)25(33)31-36(34,35)23-8-4-7-22(30-23)28-15-13-19-9-11-20(27)12-10-19/h4-12,14,18H,13,15-17H2,1-3H3,(H,28,30)(H,31,33)
InChIKeyVLPXFXDDOZLWKQ-UHFFFAOYSA-N
MW528.08 g/mol
LogP4.53
Rot. Bonds8

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

N-[[6-[2-(4-chlorophenyl)ethylamino]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (PubChem CID 121251308) has the molecular formula C26H30ClN5O3S and a molecular weight of 528.08 g/mol. Its IUPAC name is N-[[6-[2-(4-chlorophenyl)ethylamino]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[6-[2-(4-chlorophenyl)ethylamino]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
PubChem CID121251308
Molecular FormulaC26H30ClN5O3S
Molecular Weight528.08 g/mol
Exact Mass527.18
IUPAC NameN-[[6-[2-(4-chlorophenyl)ethylamino]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
SMILESCC1CN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(NCCc3ccc(Cl)cc3)n2)C(C)(C)C1
InChIInChI=1S/C26H30ClN5O3S/c1-18-16-26(2,3)32(17-18)24-21(6-5-14-29-24)25(33)31-36(34,35)23-8-4-7-22(30-23)28-15-13-19-9-11-20(27)12-10-19/h4-12,14,18H,13,15-17H2,1-3H3,(H,28,30)(H,31,33)
InChIKeyVLPXFXDDOZLWKQ-UHFFFAOYSA-N
XLogP4.53
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.08
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[6-[2-(4-chlorophenyl)ethylamino]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The IUPAC name of N-[[6-[2-(4-chlorophenyl)ethylamino]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (CID 121251308) is N-[[6-[2-(4-chlorophenyl)ethylamino]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[[6-[2-(4-chlorophenyl)ethylamino]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[[6-[2-(4-chlorophenyl)ethylamino]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is CC1CN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(NCCc3ccc(Cl)cc3)n2)C(C)(C)C1.
What is the InChIKey of N-[[6-[2-(4-chlorophenyl)ethylamino]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The InChIKey is VLPXFXDDOZLWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O3S/c1-18-16-26(2,3)32(17-18)24-21(6-5-14-29-24)25(33)31-36(34,35)23-8-4-7-22(30-23)28-15-13-19-9-11-20(27)12-10-19/h4-12,14,18H,13,15-17H2,1-3H3,(H,28,30)(H,31,33).
What are the key properties of N-[[6-[2-(4-chlorophenyl)ethylamino]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
N-[[6-[2-(4-chlorophenyl)ethylamino]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide has a molecular weight of 528.08 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[2-(4-chlorophenyl)ethylamino]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 121251308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).