5-[[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]thiophene-2-sulfonyl chloride

C12H14ClN3O3S2 — CID 66119937

IUPAC5-[[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]thiophene-2-sulfonyl chloride
SMILESCCc1cc(C(=O)NCc2ccc(S(=O)(=O)Cl)s2)n(C)n1
InChIInChI=1S/C12H14ClN3O3S2/c1-3-8-6-10(16(2)15-8)12(17)14-7-9-4-5-11(20-9)21(13,18)19/h4-6H,3,7H2,1-2H3,(H,14,17)
InChIKeyGPAUIHNIJLROIZ-UHFFFAOYSA-N
MW347.85 g/mol
LogP1.90
Rot. Bonds5

About 5-[[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]thiophene-2-sulfonyl chloride

5-[[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]thiophene-2-sulfonyl chloride (PubChem CID 66119937) has the molecular formula C12H14ClN3O3S2 and a molecular weight of 347.85 g/mol. Its IUPAC name is 5-[[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]thiophene-2-sulfonyl chloride.

Molecular Properties

Compound Name5-[[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]thiophene-2-sulfonyl chloride
PubChem CID66119937
Molecular FormulaC12H14ClN3O3S2
Molecular Weight347.85 g/mol
Exact Mass347.02
IUPAC Name5-[[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]thiophene-2-sulfonyl chloride
SMILESCCc1cc(C(=O)NCc2ccc(S(=O)(=O)Cl)s2)n(C)n1
InChIInChI=1S/C12H14ClN3O3S2/c1-3-8-6-10(16(2)15-8)12(17)14-7-9-4-5-11(20-9)21(13,18)19/h4-6H,3,7H2,1-2H3,(H,14,17)
InChIKeyGPAUIHNIJLROIZ-UHFFFAOYSA-N
XLogP1.90
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]thiophene-2-sulfonyl chloride?
The IUPAC name of 5-[[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]thiophene-2-sulfonyl chloride (CID 66119937) is 5-[[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]thiophene-2-sulfonyl chloride.
What is the SMILES notation for 5-[[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]thiophene-2-sulfonyl chloride?
The canonical SMILES for 5-[[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]thiophene-2-sulfonyl chloride is CCc1cc(C(=O)NCc2ccc(S(=O)(=O)Cl)s2)n(C)n1.
What is the InChIKey of 5-[[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]thiophene-2-sulfonyl chloride?
The InChIKey is GPAUIHNIJLROIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O3S2/c1-3-8-6-10(16(2)15-8)12(17)14-7-9-4-5-11(20-9)21(13,18)19/h4-6H,3,7H2,1-2H3,(H,14,17).
What are the key properties of 5-[[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]thiophene-2-sulfonyl chloride?
5-[[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]thiophene-2-sulfonyl chloride has a molecular weight of 347.85 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]thiophene-2-sulfonyl chloride is sourced from PubChem (CID 66119937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).