2-butoxy-N-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-N-ethylacetamide

C13H22ClN3O4S — CID 3856769

IUPAC2-butoxy-N-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-N-ethylacetamide
SMILESCCCCOCC(=O)N(CC)S(=O)(=O)c1c(C)nn(C)c1Cl
InChIInChI=1S/C13H22ClN3O4S/c1-5-7-8-21-9-11(18)17(6-2)22(19,20)12-10(3)15-16(4)13(12)14/h5-9H2,1-4H3
InChIKeyWQFHBIIWFLNBLA-UHFFFAOYSA-N
MW351.86 g/mol
LogP1.74
Rot. Bonds8

About 2-butoxy-N-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-N-ethylacetamide

2-butoxy-N-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-N-ethylacetamide (PubChem CID 3856769) has the molecular formula C13H22ClN3O4S and a molecular weight of 351.86 g/mol. Its IUPAC name is 2-butoxy-N-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-N-ethylacetamide.

Molecular Properties

Compound Name2-butoxy-N-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-N-ethylacetamide
PubChem CID3856769
Molecular FormulaC13H22ClN3O4S
Molecular Weight351.86 g/mol
Exact Mass351.10
IUPAC Name2-butoxy-N-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-N-ethylacetamide
SMILESCCCCOCC(=O)N(CC)S(=O)(=O)c1c(C)nn(C)c1Cl
InChIInChI=1S/C13H22ClN3O4S/c1-5-7-8-21-9-11(18)17(6-2)22(19,20)12-10(3)15-16(4)13(12)14/h5-9H2,1-4H3
InChIKeyWQFHBIIWFLNBLA-UHFFFAOYSA-N
XLogP1.74
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 51.74
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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Related Compounds

N-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-N-ethyl-2-methylsulfanylacetamide
CID 3713831
N-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-N-ethyl-3,3-diphenylpropanamide
CID 3832664
5-chloro-N-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-N-ethylthiophene-2-carboxamide
CID 3549268
S-[3-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-ethylamino]-2-methyl-3-oxopropyl] ethanethioate
CID 3558603
N-butyl-5-chloro-1,3-dimethylpyrazole-4-sulfonamide
CID 3765982
N-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-4-oxobutanamide
CID 3804347
butyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 112725037
N-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-N-ethyl-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 3518610
5-chloro-1,3-dimethylpyrazole-4-sulfonic acid;hydrochloride
CID 174268222
ethyl (2R)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-2-phenylacetate
CID 74228946
iodo 5-chloro-1,3-dimethylpyrazole-4-sulfonate
CID 143700914
5-chloro-1,3-dimethyl-N-(3-pyrimidin-2-yloxypropyl)pyrazole-4-sulfonamide
CID 126827647

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-N-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-N-ethylacetamide?
The IUPAC name of 2-butoxy-N-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-N-ethylacetamide (CID 3856769) is 2-butoxy-N-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-N-ethylacetamide.
What is the SMILES notation for 2-butoxy-N-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-N-ethylacetamide?
The canonical SMILES for 2-butoxy-N-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-N-ethylacetamide is CCCCOCC(=O)N(CC)S(=O)(=O)c1c(C)nn(C)c1Cl.
What is the InChIKey of 2-butoxy-N-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-N-ethylacetamide?
The InChIKey is WQFHBIIWFLNBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O4S/c1-5-7-8-21-9-11(18)17(6-2)22(19,20)12-10(3)15-16(4)13(12)14/h5-9H2,1-4H3.
What are the key properties of 2-butoxy-N-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-N-ethylacetamide?
2-butoxy-N-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-N-ethylacetamide has a molecular weight of 351.86 g/mol, XLogP of 1.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-N-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-N-ethylacetamide is sourced from PubChem (CID 3856769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).