2,6-dichloro-4-[3-(pyrrolidin-1-ylmethyl)phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

C23H26Cl2N4O2S — CID 58561397

IUPAC2,6-dichloro-4-[3-(pyrrolidin-1-ylmethyl)phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2cccc(CN3CCCC3)c2)cc1Cl
InChIInChI=1S/C23H26Cl2N4O2S/c1-15-22(16(2)28(3)26-15)27-32(30,31)23-20(24)12-19(13-21(23)25)18-8-6-7-17(11-18)14-29-9-4-5-10-29/h6-8,11-13,27H,4-5,9-10,14H2,1-3H3
InChIKeyHCEOGSKKWIOMQG-UHFFFAOYSA-N
MW493.46 g/mol
LogP5.41
Rot. Bonds6

About 2,6-dichloro-4-[3-(pyrrolidin-1-ylmethyl)phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

2,6-dichloro-4-[3-(pyrrolidin-1-ylmethyl)phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (PubChem CID 58561397) has the molecular formula C23H26Cl2N4O2S and a molecular weight of 493.46 g/mol. Its IUPAC name is 2,6-dichloro-4-[3-(pyrrolidin-1-ylmethyl)phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,6-dichloro-4-[3-(pyrrolidin-1-ylmethyl)phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
PubChem CID58561397
Molecular FormulaC23H26Cl2N4O2S
Molecular Weight493.46 g/mol
Exact Mass492.12
IUPAC Name2,6-dichloro-4-[3-(pyrrolidin-1-ylmethyl)phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2cccc(CN3CCCC3)c2)cc1Cl
InChIInChI=1S/C23H26Cl2N4O2S/c1-15-22(16(2)28(3)26-15)27-32(30,31)23-20(24)12-19(13-21(23)25)18-8-6-7-17(11-18)14-29-9-4-5-10-29/h6-8,11-13,27H,4-5,9-10,14H2,1-3H3
InChIKeyHCEOGSKKWIOMQG-UHFFFAOYSA-N
XLogP5.41
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.46
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-[3-(pyrrolidin-1-ylmethyl)phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The IUPAC name of 2,6-dichloro-4-[3-(pyrrolidin-1-ylmethyl)phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (CID 58561397) is 2,6-dichloro-4-[3-(pyrrolidin-1-ylmethyl)phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 2,6-dichloro-4-[3-(pyrrolidin-1-ylmethyl)phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for 2,6-dichloro-4-[3-(pyrrolidin-1-ylmethyl)phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2cccc(CN3CCCC3)c2)cc1Cl.
What is the InChIKey of 2,6-dichloro-4-[3-(pyrrolidin-1-ylmethyl)phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The InChIKey is HCEOGSKKWIOMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N4O2S/c1-15-22(16(2)28(3)26-15)27-32(30,31)23-20(24)12-19(13-21(23)25)18-8-6-7-17(11-18)14-29-9-4-5-10-29/h6-8,11-13,27H,4-5,9-10,14H2,1-3H3.
What are the key properties of 2,6-dichloro-4-[3-(pyrrolidin-1-ylmethyl)phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
2,6-dichloro-4-[3-(pyrrolidin-1-ylmethyl)phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 493.46 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-[3-(pyrrolidin-1-ylmethyl)phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 58561397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).