S-[3-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-ethylamino]-2-methyl-3-oxopropyl] ethanethioate

C13H20ClN3O4S2 — CID 3558603

IUPACS-[3-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-ethylamino]-2-methyl-3-oxopropyl] ethanethioate
SMILESCCN(C(=O)C(C)CSC(C)=O)S(=O)(=O)c1c(C)nn(C)c1Cl
InChIInChI=1S/C13H20ClN3O4S2/c1-6-17(13(19)8(2)7-22-10(4)18)23(20,21)11-9(3)15-16(5)12(11)14/h8H,6-7H2,1-5H3
InChIKeyPTZJVXXKNFVNGU-UHFFFAOYSA-N
MW381.91 g/mol
LogP1.83
Rot. Bonds6

About S-[3-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-ethylamino]-2-methyl-3-oxopropyl] ethanethioate

S-[3-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-ethylamino]-2-methyl-3-oxopropyl] ethanethioate (PubChem CID 3558603) has the molecular formula C13H20ClN3O4S2 and a molecular weight of 381.91 g/mol. Its IUPAC name is S-[3-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-ethylamino]-2-methyl-3-oxopropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-ethylamino]-2-methyl-3-oxopropyl] ethanethioate
PubChem CID3558603
Molecular FormulaC13H20ClN3O4S2
Molecular Weight381.91 g/mol
Exact Mass381.06
IUPAC NameS-[3-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-ethylamino]-2-methyl-3-oxopropyl] ethanethioate
SMILESCCN(C(=O)C(C)CSC(C)=O)S(=O)(=O)c1c(C)nn(C)c1Cl
InChIInChI=1S/C13H20ClN3O4S2/c1-6-17(13(19)8(2)7-22-10(4)18)23(20,21)11-9(3)15-16(5)12(11)14/h8H,6-7H2,1-5H3
InChIKeyPTZJVXXKNFVNGU-UHFFFAOYSA-N
XLogP1.83
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.91
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', '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
2-butoxy-N-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-N-ethylacetamide
CID 3856769
5-chloro-N-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-N-ethylthiophene-2-carboxamide
CID 3549268
iodo 5-chloro-1,3-dimethylpyrazole-4-sulfonate
CID 143700914
5-chloro-1,3-dimethylpyrazole-4-sulfonic acid;hydrochloride
CID 174268222
5-chloro-N-[(2S)-2-(diethylamino)propyl]-1,3-dimethylpyrazole-4-sulfonamide
CID 94192668
N-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-4-oxobutanamide
CID 3804347
N-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-N-ethyl-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 3518610
5-chloro-N-[4-(diethylamino)phenyl]-1,3-dimethylpyrazole-4-sulfonamide
CID 3507128
N-butyl-5-chloro-1,3-dimethylpyrazole-4-sulfonamide
CID 3765982
5-chloro-N-[(2S)-3-(dimethylamino)-2-hydroxypropyl]-1,3-dimethylpyrazole-4-sulfonamide
CID 125447798

Frequently Asked Questions

What is the IUPAC name of S-[3-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-ethylamino]-2-methyl-3-oxopropyl] ethanethioate?
The IUPAC name of S-[3-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-ethylamino]-2-methyl-3-oxopropyl] ethanethioate (CID 3558603) is S-[3-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-ethylamino]-2-methyl-3-oxopropyl] ethanethioate.
What is the SMILES notation for S-[3-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-ethylamino]-2-methyl-3-oxopropyl] ethanethioate?
The canonical SMILES for S-[3-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-ethylamino]-2-methyl-3-oxopropyl] ethanethioate is CCN(C(=O)C(C)CSC(C)=O)S(=O)(=O)c1c(C)nn(C)c1Cl.
What is the InChIKey of S-[3-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-ethylamino]-2-methyl-3-oxopropyl] ethanethioate?
The InChIKey is PTZJVXXKNFVNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O4S2/c1-6-17(13(19)8(2)7-22-10(4)18)23(20,21)11-9(3)15-16(5)12(11)14/h8H,6-7H2,1-5H3.
What are the key properties of S-[3-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-ethylamino]-2-methyl-3-oxopropyl] ethanethioate?
S-[3-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-ethylamino]-2-methyl-3-oxopropyl] ethanethioate has a molecular weight of 381.91 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-ethylamino]-2-methyl-3-oxopropyl] ethanethioate is sourced from PubChem (CID 3558603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).