2-chloro-4-[5-cyano-6-(4-pyridin-3-ylsulfonylpiperazin-1-yl)-3-pyridinyl]-N,N-dimethylbenzamide

C24H23ClN6O3S — CID 129143729

IUPAC2-chloro-4-[5-cyano-6-(4-pyridin-3-ylsulfonylpiperazin-1-yl)-3-pyridinyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2cnc(N3CCN(S(=O)(=O)c4cccnc4)CC3)c(C#N)c2)cc1Cl
InChIInChI=1S/C24H23ClN6O3S/c1-29(2)24(32)21-6-5-17(13-22(21)25)19-12-18(14-26)23(28-15-19)30-8-10-31(11-9-30)35(33,34)20-4-3-7-27-16-20/h3-7,12-13,15-16H,8-11H2,1-2H3
InChIKeyRHGMBEYQTRASFR-UHFFFAOYSA-N
MW511.01 g/mol
LogP2.88
Rot. Bonds5

About 2-chloro-4-[5-cyano-6-(4-pyridin-3-ylsulfonylpiperazin-1-yl)-3-pyridinyl]-N,N-dimethylbenzamide

2-chloro-4-[5-cyano-6-(4-pyridin-3-ylsulfonylpiperazin-1-yl)-3-pyridinyl]-N,N-dimethylbenzamide (PubChem CID 129143729) has the molecular formula C24H23ClN6O3S and a molecular weight of 511.01 g/mol. Its IUPAC name is 2-chloro-4-[5-cyano-6-(4-pyridin-3-ylsulfonylpiperazin-1-yl)-3-pyridinyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[5-cyano-6-(4-pyridin-3-ylsulfonylpiperazin-1-yl)-3-pyridinyl]-N,N-dimethylbenzamide
PubChem CID129143729
Molecular FormulaC24H23ClN6O3S
Molecular Weight511.01 g/mol
Exact Mass510.12
IUPAC Name2-chloro-4-[5-cyano-6-(4-pyridin-3-ylsulfonylpiperazin-1-yl)-3-pyridinyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2cnc(N3CCN(S(=O)(=O)c4cccnc4)CC3)c(C#N)c2)cc1Cl
InChIInChI=1S/C24H23ClN6O3S/c1-29(2)24(32)21-6-5-17(13-22(21)25)19-12-18(14-26)23(28-15-19)30-8-10-31(11-9-30)35(33,34)20-4-3-7-27-16-20/h3-7,12-13,15-16H,8-11H2,1-2H3
InChIKeyRHGMBEYQTRASFR-UHFFFAOYSA-N
XLogP2.88
TPSA110.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.01
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[5-cyano-6-(4-pyridin-3-ylsulfonylpiperazin-1-yl)-3-pyridinyl]-N,N-dimethylbenzamide?
The IUPAC name of 2-chloro-4-[5-cyano-6-(4-pyridin-3-ylsulfonylpiperazin-1-yl)-3-pyridinyl]-N,N-dimethylbenzamide (CID 129143729) is 2-chloro-4-[5-cyano-6-(4-pyridin-3-ylsulfonylpiperazin-1-yl)-3-pyridinyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-chloro-4-[5-cyano-6-(4-pyridin-3-ylsulfonylpiperazin-1-yl)-3-pyridinyl]-N,N-dimethylbenzamide?
The canonical SMILES for 2-chloro-4-[5-cyano-6-(4-pyridin-3-ylsulfonylpiperazin-1-yl)-3-pyridinyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(-c2cnc(N3CCN(S(=O)(=O)c4cccnc4)CC3)c(C#N)c2)cc1Cl.
What is the InChIKey of 2-chloro-4-[5-cyano-6-(4-pyridin-3-ylsulfonylpiperazin-1-yl)-3-pyridinyl]-N,N-dimethylbenzamide?
The InChIKey is RHGMBEYQTRASFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O3S/c1-29(2)24(32)21-6-5-17(13-22(21)25)19-12-18(14-26)23(28-15-19)30-8-10-31(11-9-30)35(33,34)20-4-3-7-27-16-20/h3-7,12-13,15-16H,8-11H2,1-2H3.
What are the key properties of 2-chloro-4-[5-cyano-6-(4-pyridin-3-ylsulfonylpiperazin-1-yl)-3-pyridinyl]-N,N-dimethylbenzamide?
2-chloro-4-[5-cyano-6-(4-pyridin-3-ylsulfonylpiperazin-1-yl)-3-pyridinyl]-N,N-dimethylbenzamide has a molecular weight of 511.01 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[5-cyano-6-(4-pyridin-3-ylsulfonylpiperazin-1-yl)-3-pyridinyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 129143729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).