2-chloro-4-(2-piperazin-1-yl-4-pyridinyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

C21H25ClN6O2S — CID 46179031

IUPAC2-chloro-4-(2-piperazin-1-yl-4-pyridinyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1ccc(-c2ccnc(N3CCNCC3)c2)cc1Cl
InChIInChI=1S/C21H25ClN6O2S/c1-14-21(15(2)27(3)25-14)26-31(29,30)19-5-4-16(12-18(19)22)17-6-7-24-20(13-17)28-10-8-23-9-11-28/h4-7,12-13,23,26H,8-11H2,1-3H3
InChIKeyBWKFDXGUFBWTCJ-UHFFFAOYSA-N
MW460.99 g/mol
LogP2.96
Rot. Bonds5

About 2-chloro-4-(2-piperazin-1-yl-4-pyridinyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

2-chloro-4-(2-piperazin-1-yl-4-pyridinyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (PubChem CID 46179031) has the molecular formula C21H25ClN6O2S and a molecular weight of 460.99 g/mol. Its IUPAC name is 2-chloro-4-(2-piperazin-1-yl-4-pyridinyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-(2-piperazin-1-yl-4-pyridinyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
PubChem CID46179031
Molecular FormulaC21H25ClN6O2S
Molecular Weight460.99 g/mol
Exact Mass460.14
IUPAC Name2-chloro-4-(2-piperazin-1-yl-4-pyridinyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1ccc(-c2ccnc(N3CCNCC3)c2)cc1Cl
InChIInChI=1S/C21H25ClN6O2S/c1-14-21(15(2)27(3)25-14)26-31(29,30)19-5-4-16(12-18(19)22)17-6-7-24-20(13-17)28-10-8-23-9-11-28/h4-7,12-13,23,26H,8-11H2,1-3H3
InChIKeyBWKFDXGUFBWTCJ-UHFFFAOYSA-N
XLogP2.96
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.99
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-piperazin-1-yl-4-pyridinyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The IUPAC name of 2-chloro-4-(2-piperazin-1-yl-4-pyridinyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (CID 46179031) is 2-chloro-4-(2-piperazin-1-yl-4-pyridinyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-4-(2-piperazin-1-yl-4-pyridinyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for 2-chloro-4-(2-piperazin-1-yl-4-pyridinyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(-c2ccnc(N3CCNCC3)c2)cc1Cl.
What is the InChIKey of 2-chloro-4-(2-piperazin-1-yl-4-pyridinyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The InChIKey is BWKFDXGUFBWTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O2S/c1-14-21(15(2)27(3)25-14)26-31(29,30)19-5-4-16(12-18(19)22)17-6-7-24-20(13-17)28-10-8-23-9-11-28/h4-7,12-13,23,26H,8-11H2,1-3H3.
What are the key properties of 2-chloro-4-(2-piperazin-1-yl-4-pyridinyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
2-chloro-4-(2-piperazin-1-yl-4-pyridinyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 460.99 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-piperazin-1-yl-4-pyridinyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 46179031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).