N-[2-(4-tert-butylphenoxy)ethyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide

C17H24ClN3O3S — CID 55873493

IUPACN-[2-(4-tert-butylphenoxy)ethyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)NCCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H24ClN3O3S/c1-12-15(16(18)21(5)20-12)25(22,23)19-10-11-24-14-8-6-13(7-9-14)17(2,3)4/h6-9,19H,10-11H2,1-5H3
InChIKeyRODSTDCOBUDQEO-UHFFFAOYSA-N
MW385.92 g/mol
LogP3.04
Rot. Bonds6

About N-[2-(4-tert-butylphenoxy)ethyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide

N-[2-(4-tert-butylphenoxy)ethyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide (PubChem CID 55873493) has the molecular formula C17H24ClN3O3S and a molecular weight of 385.92 g/mol. Its IUPAC name is N-[2-(4-tert-butylphenoxy)ethyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-(4-tert-butylphenoxy)ethyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide
PubChem CID55873493
Molecular FormulaC17H24ClN3O3S
Molecular Weight385.92 g/mol
Exact Mass385.12
IUPAC NameN-[2-(4-tert-butylphenoxy)ethyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)NCCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H24ClN3O3S/c1-12-15(16(18)21(5)20-12)25(22,23)19-10-11-24-14-8-6-13(7-9-14)17(2,3)4/h6-9,19H,10-11H2,1-5H3
InChIKeyRODSTDCOBUDQEO-UHFFFAOYSA-N
XLogP3.04
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.92
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-1,3-dimethyl-N-(3-pyrimidin-2-yloxypropyl)pyrazole-4-sulfonamide
CID 126827647
5-chloro-N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1,3-dimethylpyrazole-4-sulfonamide
CID 11641986
N-butyl-5-chloro-1,3-dimethylpyrazole-4-sulfonamide
CID 3765982
N-(4-tert-butyl-2-chlorophenyl)-5-chloro-1,3-dimethylpyrazole-4-sulfonamide
CID 3666126
N-[2-(4-tert-butylphenoxy)ethyl]-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide
CID 100561505
5-chloro-1,3-dimethyl-N-(3-quinolin-8-yloxypropyl)pyrazole-4-sulfonamide
CID 167874233
N-[2-(4-fluorophenoxy)ethyl]-2,4,6-trimethylbenzenesulfonamide
CID 30365742
5-chloro-N-[(3,5-dimethylphenyl)methyl]-1,3-dimethylpyrazole-4-sulfonamide
CID 3326283
5-chloro-N-[4-(4-chlorophenoxy)phenyl]-1,3-dimethylpyrazole-4-sulfonamide
CID 3854841
5-chloro-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1,3-dimethylpyrazole-4-sulfonamide
CID 55879939
4-[2-(4-tert-butylphenoxy)ethylsulfamoyl]-N-methylbenzamide
CID 27302594
5-chloro-N-[(3,4-difluorophenyl)methyl]-1,3-dimethylpyrazole-4-sulfonamide
CID 3689918

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butylphenoxy)ethyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide?
The IUPAC name of N-[2-(4-tert-butylphenoxy)ethyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide (CID 55873493) is N-[2-(4-tert-butylphenoxy)ethyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[2-(4-tert-butylphenoxy)ethyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for N-[2-(4-tert-butylphenoxy)ethyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide is Cc1nn(C)c(Cl)c1S(=O)(=O)NCCOc1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[2-(4-tert-butylphenoxy)ethyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide?
The InChIKey is RODSTDCOBUDQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O3S/c1-12-15(16(18)21(5)20-12)25(22,23)19-10-11-24-14-8-6-13(7-9-14)17(2,3)4/h6-9,19H,10-11H2,1-5H3.
What are the key properties of N-[2-(4-tert-butylphenoxy)ethyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide?
N-[2-(4-tert-butylphenoxy)ethyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide has a molecular weight of 385.92 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butylphenoxy)ethyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 55873493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).