4-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

C22H28N6O2S — CID 58561087

IUPAC4-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1ccc(-c2ccnc(N3CCCNCC3)c2)cc1
InChIInChI=1S/C22H28N6O2S/c1-16-22(17(2)27(3)25-16)26-31(29,30)20-7-5-18(6-8-20)19-9-11-24-21(15-19)28-13-4-10-23-12-14-28/h5-9,11,15,23,26H,4,10,12-14H2,1-3H3
InChIKeyKZIRIBCVSGVRMY-UHFFFAOYSA-N
MW440.57 g/mol
LogP2.70
Rot. Bonds5

About 4-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

4-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (PubChem CID 58561087) has the molecular formula C22H28N6O2S and a molecular weight of 440.57 g/mol. Its IUPAC name is 4-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
PubChem CID58561087
Molecular FormulaC22H28N6O2S
Molecular Weight440.57 g/mol
Exact Mass440.20
IUPAC Name4-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1ccc(-c2ccnc(N3CCCNCC3)c2)cc1
InChIInChI=1S/C22H28N6O2S/c1-16-22(17(2)27(3)25-16)26-31(29,30)20-7-5-18(6-8-20)19-9-11-24-21(15-19)28-13-4-10-23-12-14-28/h5-9,11,15,23,26H,4,10,12-14H2,1-3H3
InChIKeyKZIRIBCVSGVRMY-UHFFFAOYSA-N
XLogP2.70
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The IUPAC name of 4-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (CID 58561087) is 4-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for 4-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(-c2ccnc(N3CCCNCC3)c2)cc1.
What is the InChIKey of 4-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The InChIKey is KZIRIBCVSGVRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2S/c1-16-22(17(2)27(3)25-16)26-31(29,30)20-7-5-18(6-8-20)19-9-11-24-21(15-19)28-13-4-10-23-12-14-28/h5-9,11,15,23,26H,4,10,12-14H2,1-3H3.
What are the key properties of 4-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
4-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 440.57 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 58561087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).