5-chloro-1-(2-ethylsulfonylethyl)-3-propan-2-ylpyrazole-4-sulfonyl chloride

C10H16Cl2N2O4S2 — CID 82918522

IUPAC5-chloro-1-(2-ethylsulfonylethyl)-3-propan-2-ylpyrazole-4-sulfonyl chloride
SMILESCCS(=O)(=O)CCn1nc(C(C)C)c(S(=O)(=O)Cl)c1Cl
InChIInChI=1S/C10H16Cl2N2O4S2/c1-4-19(15,16)6-5-14-10(11)9(20(12,17)18)8(13-14)7(2)3/h7H,4-6H2,1-3H3
InChIKeyAVFMMERKTHKQDG-UHFFFAOYSA-N
MW363.29 g/mol
LogP2.02
Rot. Bonds6

About 5-chloro-1-(2-ethylsulfonylethyl)-3-propan-2-ylpyrazole-4-sulfonyl chloride

5-chloro-1-(2-ethylsulfonylethyl)-3-propan-2-ylpyrazole-4-sulfonyl chloride (PubChem CID 82918522) has the molecular formula C10H16Cl2N2O4S2 and a molecular weight of 363.29 g/mol. Its IUPAC name is 5-chloro-1-(2-ethylsulfonylethyl)-3-propan-2-ylpyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name5-chloro-1-(2-ethylsulfonylethyl)-3-propan-2-ylpyrazole-4-sulfonyl chloride
PubChem CID82918522
Molecular FormulaC10H16Cl2N2O4S2
Molecular Weight363.29 g/mol
Exact Mass361.99
IUPAC Name5-chloro-1-(2-ethylsulfonylethyl)-3-propan-2-ylpyrazole-4-sulfonyl chloride
SMILESCCS(=O)(=O)CCn1nc(C(C)C)c(S(=O)(=O)Cl)c1Cl
InChIInChI=1S/C10H16Cl2N2O4S2/c1-4-19(15,16)6-5-14-10(11)9(20(12,17)18)8(13-14)7(2)3/h7H,4-6H2,1-3H3
InChIKeyAVFMMERKTHKQDG-UHFFFAOYSA-N
XLogP2.02
TPSA86.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.29
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(2-ethylsulfonylethyl)-3-propan-2-ylpyrazole-4-sulfonyl chloride?
The IUPAC name of 5-chloro-1-(2-ethylsulfonylethyl)-3-propan-2-ylpyrazole-4-sulfonyl chloride (CID 82918522) is 5-chloro-1-(2-ethylsulfonylethyl)-3-propan-2-ylpyrazole-4-sulfonyl chloride.
What is the SMILES notation for 5-chloro-1-(2-ethylsulfonylethyl)-3-propan-2-ylpyrazole-4-sulfonyl chloride?
The canonical SMILES for 5-chloro-1-(2-ethylsulfonylethyl)-3-propan-2-ylpyrazole-4-sulfonyl chloride is CCS(=O)(=O)CCn1nc(C(C)C)c(S(=O)(=O)Cl)c1Cl.
What is the InChIKey of 5-chloro-1-(2-ethylsulfonylethyl)-3-propan-2-ylpyrazole-4-sulfonyl chloride?
The InChIKey is AVFMMERKTHKQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16Cl2N2O4S2/c1-4-19(15,16)6-5-14-10(11)9(20(12,17)18)8(13-14)7(2)3/h7H,4-6H2,1-3H3.
What are the key properties of 5-chloro-1-(2-ethylsulfonylethyl)-3-propan-2-ylpyrazole-4-sulfonyl chloride?
5-chloro-1-(2-ethylsulfonylethyl)-3-propan-2-ylpyrazole-4-sulfonyl chloride has a molecular weight of 363.29 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(2-ethylsulfonylethyl)-3-propan-2-ylpyrazole-4-sulfonyl chloride is sourced from PubChem (CID 82918522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).