2,6-dichloro-4-(3-piperazin-1-ylphenyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

C22H25Cl2N5O2S — CID 58561313

IUPAC2,6-dichloro-4-(3-piperazin-1-ylphenyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2cccc(N3CCNCC3)c2)cc1Cl
InChIInChI=1S/C22H25Cl2N5O2S/c1-14-21(15(2)28(3)26-14)27-32(30,31)22-19(23)12-17(13-20(22)24)16-5-4-6-18(11-16)29-9-7-25-8-10-29/h4-6,11-13,25,27H,7-10H2,1-3H3
InChIKeyTWZBEFAJLNTVPQ-UHFFFAOYSA-N
MW494.45 g/mol
LogP4.22
Rot. Bonds5

About 2,6-dichloro-4-(3-piperazin-1-ylphenyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

2,6-dichloro-4-(3-piperazin-1-ylphenyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (PubChem CID 58561313) has the molecular formula C22H25Cl2N5O2S and a molecular weight of 494.45 g/mol. Its IUPAC name is 2,6-dichloro-4-(3-piperazin-1-ylphenyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,6-dichloro-4-(3-piperazin-1-ylphenyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
PubChem CID58561313
Molecular FormulaC22H25Cl2N5O2S
Molecular Weight494.45 g/mol
Exact Mass493.11
IUPAC Name2,6-dichloro-4-(3-piperazin-1-ylphenyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2cccc(N3CCNCC3)c2)cc1Cl
InChIInChI=1S/C22H25Cl2N5O2S/c1-14-21(15(2)28(3)26-14)27-32(30,31)22-19(23)12-17(13-20(22)24)16-5-4-6-18(11-16)29-9-7-25-8-10-29/h4-6,11-13,25,27H,7-10H2,1-3H3
InChIKeyTWZBEFAJLNTVPQ-UHFFFAOYSA-N
XLogP4.22
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.45
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-(3-piperazin-1-ylphenyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The IUPAC name of 2,6-dichloro-4-(3-piperazin-1-ylphenyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (CID 58561313) is 2,6-dichloro-4-(3-piperazin-1-ylphenyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 2,6-dichloro-4-(3-piperazin-1-ylphenyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for 2,6-dichloro-4-(3-piperazin-1-ylphenyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2cccc(N3CCNCC3)c2)cc1Cl.
What is the InChIKey of 2,6-dichloro-4-(3-piperazin-1-ylphenyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The InChIKey is TWZBEFAJLNTVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N5O2S/c1-14-21(15(2)28(3)26-14)27-32(30,31)22-19(23)12-17(13-20(22)24)16-5-4-6-18(11-16)29-9-7-25-8-10-29/h4-6,11-13,25,27H,7-10H2,1-3H3.
What are the key properties of 2,6-dichloro-4-(3-piperazin-1-ylphenyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
2,6-dichloro-4-(3-piperazin-1-ylphenyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 494.45 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-(3-piperazin-1-ylphenyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 58561313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).