N-[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]-6-(3-oxopiperazin-1-yl)pyridine-2-sulfonamide

C22H22ClN5O3S — CID 134306410

IUPACN-[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]-6-(3-oxopiperazin-1-yl)pyridine-2-sulfonamide
SMILESCc1cccc(C)c1-c1nc(NS(=O)(=O)c2cccc(N3CCNC(=O)C3)n2)ccc1Cl
InChIInChI=1S/C22H22ClN5O3S/c1-14-5-3-6-15(2)21(14)22-16(23)9-10-17(25-22)27-32(30,31)20-8-4-7-18(26-20)28-12-11-24-19(29)13-28/h3-10H,11-13H2,1-2H3,(H,24,29)(H,25,27)
InChIKeyCEVAMUOYDHYESG-UHFFFAOYSA-N
MW471.97 g/mol
LogP3.15
Rot. Bonds5

About N-[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]-6-(3-oxopiperazin-1-yl)pyridine-2-sulfonamide

N-[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]-6-(3-oxopiperazin-1-yl)pyridine-2-sulfonamide (PubChem CID 134306410) has the molecular formula C22H22ClN5O3S and a molecular weight of 471.97 g/mol. Its IUPAC name is N-[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]-6-(3-oxopiperazin-1-yl)pyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]-6-(3-oxopiperazin-1-yl)pyridine-2-sulfonamide
PubChem CID134306410
Molecular FormulaC22H22ClN5O3S
Molecular Weight471.97 g/mol
Exact Mass471.11
IUPAC NameN-[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]-6-(3-oxopiperazin-1-yl)pyridine-2-sulfonamide
SMILESCc1cccc(C)c1-c1nc(NS(=O)(=O)c2cccc(N3CCNC(=O)C3)n2)ccc1Cl
InChIInChI=1S/C22H22ClN5O3S/c1-14-5-3-6-15(2)21(14)22-16(23)9-10-17(25-22)27-32(30,31)20-8-4-7-18(26-20)28-12-11-24-19(29)13-28/h3-10H,11-13H2,1-2H3,(H,24,29)(H,25,27)
InChIKeyCEVAMUOYDHYESG-UHFFFAOYSA-N
XLogP3.15
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.97
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]-6-(3-oxopiperazin-1-yl)pyridine-2-sulfonamide?
The IUPAC name of N-[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]-6-(3-oxopiperazin-1-yl)pyridine-2-sulfonamide (CID 134306410) is N-[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]-6-(3-oxopiperazin-1-yl)pyridine-2-sulfonamide.
What is the SMILES notation for N-[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]-6-(3-oxopiperazin-1-yl)pyridine-2-sulfonamide?
The canonical SMILES for N-[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]-6-(3-oxopiperazin-1-yl)pyridine-2-sulfonamide is Cc1cccc(C)c1-c1nc(NS(=O)(=O)c2cccc(N3CCNC(=O)C3)n2)ccc1Cl.
What is the InChIKey of N-[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]-6-(3-oxopiperazin-1-yl)pyridine-2-sulfonamide?
The InChIKey is CEVAMUOYDHYESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3S/c1-14-5-3-6-15(2)21(14)22-16(23)9-10-17(25-22)27-32(30,31)20-8-4-7-18(26-20)28-12-11-24-19(29)13-28/h3-10H,11-13H2,1-2H3,(H,24,29)(H,25,27).
What are the key properties of N-[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]-6-(3-oxopiperazin-1-yl)pyridine-2-sulfonamide?
N-[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]-6-(3-oxopiperazin-1-yl)pyridine-2-sulfonamide has a molecular weight of 471.97 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]-6-(3-oxopiperazin-1-yl)pyridine-2-sulfonamide is sourced from PubChem (CID 134306410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).