3-tert-butyl-N-[2-(2-hydroxyethoxy)ethyl]-1-propan-2-ylpyrazole-4-sulfonamide

C14H27N3O4S — CID 42283804

IUPAC3-tert-butyl-N-[2-(2-hydroxyethoxy)ethyl]-1-propan-2-ylpyrazole-4-sulfonamide
SMILESCC(C)n1cc(S(=O)(=O)NCCOCCO)c(C(C)(C)C)n1
InChIInChI=1S/C14H27N3O4S/c1-11(2)17-10-12(13(16-17)14(3,4)5)22(19,20)15-6-8-21-9-7-18/h10-11,15,18H,6-9H2,1-5H3
InChIKeyYMBNVMAKABFLEB-UHFFFAOYSA-N
MW333.45 g/mol
LogP1.05
Rot. Bonds8

About 3-tert-butyl-N-[2-(2-hydroxyethoxy)ethyl]-1-propan-2-ylpyrazole-4-sulfonamide

3-tert-butyl-N-[2-(2-hydroxyethoxy)ethyl]-1-propan-2-ylpyrazole-4-sulfonamide (PubChem CID 42283804) has the molecular formula C14H27N3O4S and a molecular weight of 333.45 g/mol. Its IUPAC name is 3-tert-butyl-N-[2-(2-hydroxyethoxy)ethyl]-1-propan-2-ylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name3-tert-butyl-N-[2-(2-hydroxyethoxy)ethyl]-1-propan-2-ylpyrazole-4-sulfonamide
PubChem CID42283804
Molecular FormulaC14H27N3O4S
Molecular Weight333.45 g/mol
Exact Mass333.17
IUPAC Name3-tert-butyl-N-[2-(2-hydroxyethoxy)ethyl]-1-propan-2-ylpyrazole-4-sulfonamide
SMILESCC(C)n1cc(S(=O)(=O)NCCOCCO)c(C(C)(C)C)n1
InChIInChI=1S/C14H27N3O4S/c1-11(2)17-10-12(13(16-17)14(3,4)5)22(19,20)15-6-8-21-9-7-18/h10-11,15,18H,6-9H2,1-5H3
InChIKeyYMBNVMAKABFLEB-UHFFFAOYSA-N
XLogP1.05
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-3-tert-butyl-1-propan-2-ylpyrazole-4-sulfonamide
CID 42283787
3-tert-butyl-N-[2-(dimethylamino)ethyl]-1-propan-2-ylpyrazole-4-sulfonamide
CID 42283810
3-tert-butyl-N-[2-(diethylamino)ethyl]-1-propan-2-ylpyrazole-4-sulfonamide
CID 42283812
N-(2-methoxyethyl)-3-methyl-1-propan-2-ylpyrazole-4-sulfonamide
CID 42282369
3-methyl-1-propan-2-yl-N-propylpyrazole-4-sulfonamide
CID 42282361
N-[2-(2-hydroxyethoxy)ethyl]-1-methylpyrazole-4-sulfonamide
CID 62498133
N-[2-(2-hydroxyethoxy)ethyl]-1,3-diphenylpyrazole-4-sulfonamide
CID 42349187
3-[2-(2-hydroxyethoxy)ethylsulfamoyl]-4,5-dimethylbenzoic acid
CID 62498475
1-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)sulfonylazepane
CID 42283730
3-tert-butyl-N-(3-methylsulfanylphenyl)-1-propan-2-ylpyrazole-4-sulfonamide
CID 42283972
3-bromo-5-[2-(2-hydroxyethoxy)ethylsulfamoyl]-4-methylbenzoic acid
CID 81479670
5-amino-4-bromo-N-[2-(2-hydroxyethoxy)ethyl]-2-methylbenzenesulfonamide
CID 114625595

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[2-(2-hydroxyethoxy)ethyl]-1-propan-2-ylpyrazole-4-sulfonamide?
The IUPAC name of 3-tert-butyl-N-[2-(2-hydroxyethoxy)ethyl]-1-propan-2-ylpyrazole-4-sulfonamide (CID 42283804) is 3-tert-butyl-N-[2-(2-hydroxyethoxy)ethyl]-1-propan-2-ylpyrazole-4-sulfonamide.
What is the SMILES notation for 3-tert-butyl-N-[2-(2-hydroxyethoxy)ethyl]-1-propan-2-ylpyrazole-4-sulfonamide?
The canonical SMILES for 3-tert-butyl-N-[2-(2-hydroxyethoxy)ethyl]-1-propan-2-ylpyrazole-4-sulfonamide is CC(C)n1cc(S(=O)(=O)NCCOCCO)c(C(C)(C)C)n1.
What is the InChIKey of 3-tert-butyl-N-[2-(2-hydroxyethoxy)ethyl]-1-propan-2-ylpyrazole-4-sulfonamide?
The InChIKey is YMBNVMAKABFLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O4S/c1-11(2)17-10-12(13(16-17)14(3,4)5)22(19,20)15-6-8-21-9-7-18/h10-11,15,18H,6-9H2,1-5H3.
What are the key properties of 3-tert-butyl-N-[2-(2-hydroxyethoxy)ethyl]-1-propan-2-ylpyrazole-4-sulfonamide?
3-tert-butyl-N-[2-(2-hydroxyethoxy)ethyl]-1-propan-2-ylpyrazole-4-sulfonamide has a molecular weight of 333.45 g/mol, XLogP of 1.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[2-(2-hydroxyethoxy)ethyl]-1-propan-2-ylpyrazole-4-sulfonamide is sourced from PubChem (CID 42283804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).