2,6-dichloro-4-(5-imidazol-1-ylpentyl)-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

C21H27Cl2N5O2S — CID 58561222

IUPAC2,6-dichloro-4-(5-imidazol-1-ylpentyl)-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1N(C)S(=O)(=O)c1c(Cl)cc(CCCCCn2ccnc2)cc1Cl
InChIInChI=1S/C21H27Cl2N5O2S/c1-15-20(16(2)26(3)25-15)27(4)31(29,30)21-18(22)12-17(13-19(21)23)8-6-5-7-10-28-11-9-24-14-28/h9,11-14H,5-8,10H2,1-4H3
InChIKeyVXNRXMGFBZVSJE-UHFFFAOYSA-N
MW484.45 g/mol
LogP4.78
Rot. Bonds9

About 2,6-dichloro-4-(5-imidazol-1-ylpentyl)-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

2,6-dichloro-4-(5-imidazol-1-ylpentyl)-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (PubChem CID 58561222) has the molecular formula C21H27Cl2N5O2S and a molecular weight of 484.45 g/mol. Its IUPAC name is 2,6-dichloro-4-(5-imidazol-1-ylpentyl)-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,6-dichloro-4-(5-imidazol-1-ylpentyl)-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
PubChem CID58561222
Molecular FormulaC21H27Cl2N5O2S
Molecular Weight484.45 g/mol
Exact Mass483.13
IUPAC Name2,6-dichloro-4-(5-imidazol-1-ylpentyl)-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1N(C)S(=O)(=O)c1c(Cl)cc(CCCCCn2ccnc2)cc1Cl
InChIInChI=1S/C21H27Cl2N5O2S/c1-15-20(16(2)26(3)25-15)27(4)31(29,30)21-18(22)12-17(13-19(21)23)8-6-5-7-10-28-11-9-24-14-28/h9,11-14H,5-8,10H2,1-4H3
InChIKeyVXNRXMGFBZVSJE-UHFFFAOYSA-N
XLogP4.78
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.45
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-(5-imidazol-1-ylpentyl)-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The IUPAC name of 2,6-dichloro-4-(5-imidazol-1-ylpentyl)-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (CID 58561222) is 2,6-dichloro-4-(5-imidazol-1-ylpentyl)-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 2,6-dichloro-4-(5-imidazol-1-ylpentyl)-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for 2,6-dichloro-4-(5-imidazol-1-ylpentyl)-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is Cc1nn(C)c(C)c1N(C)S(=O)(=O)c1c(Cl)cc(CCCCCn2ccnc2)cc1Cl.
What is the InChIKey of 2,6-dichloro-4-(5-imidazol-1-ylpentyl)-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The InChIKey is VXNRXMGFBZVSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl2N5O2S/c1-15-20(16(2)26(3)25-15)27(4)31(29,30)21-18(22)12-17(13-19(21)23)8-6-5-7-10-28-11-9-24-14-28/h9,11-14H,5-8,10H2,1-4H3.
What are the key properties of 2,6-dichloro-4-(5-imidazol-1-ylpentyl)-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
2,6-dichloro-4-(5-imidazol-1-ylpentyl)-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 484.45 g/mol, XLogP of 4.78, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-(5-imidazol-1-ylpentyl)-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 58561222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).