5-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]thiophene-2-sulfonyl chloride

C11H12ClN3O3S2 — CID 102801420

IUPAC5-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]thiophene-2-sulfonyl chloride
SMILESCc1nn(C)cc1C(=O)NCc1ccc(S(=O)(=O)Cl)s1
InChIInChI=1S/C11H12ClN3O3S2/c1-7-9(6-15(2)14-7)11(16)13-5-8-3-4-10(19-8)20(12,17)18/h3-4,6H,5H2,1-2H3,(H,13,16)
InChIKeyCLZYPMLTAZZWKB-UHFFFAOYSA-N
MW333.82 g/mol
LogP1.65
Rot. Bonds4

About 5-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]thiophene-2-sulfonyl chloride

5-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]thiophene-2-sulfonyl chloride (PubChem CID 102801420) has the molecular formula C11H12ClN3O3S2 and a molecular weight of 333.82 g/mol. Its IUPAC name is 5-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]thiophene-2-sulfonyl chloride.

Molecular Properties

Compound Name5-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]thiophene-2-sulfonyl chloride
PubChem CID102801420
Molecular FormulaC11H12ClN3O3S2
Molecular Weight333.82 g/mol
Exact Mass333.00
IUPAC Name5-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]thiophene-2-sulfonyl chloride
SMILESCc1nn(C)cc1C(=O)NCc1ccc(S(=O)(=O)Cl)s1
InChIInChI=1S/C11H12ClN3O3S2/c1-7-9(6-15(2)14-7)11(16)13-5-8-3-4-10(19-8)20(12,17)18/h3-4,6H,5H2,1-2H3,(H,13,16)
InChIKeyCLZYPMLTAZZWKB-UHFFFAOYSA-N
XLogP1.65
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[(1,3,5-trimethylpyrazole-4-carbonyl)amino]methyl]thiophene-2-sulfonyl chloride
CID 43362975
5-[[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]thiophene-2-sulfonyl chloride
CID 66119937
5-[[(4-fluorobenzoyl)amino]methyl]thiophene-2-sulfonyl chloride
CID 43363004
5-[[(4-bromobenzoyl)amino]methyl]thiophene-2-sulfonyl chloride
CID 43363006
5-[[(2-bromo-5-fluorobenzoyl)amino]methyl]thiophene-2-sulfonyl chloride
CID 43362991
5-[(pyridine-3-carbonylamino)methyl]thiophene-2-sulfonyl chloride
CID 43173405
5-[[(4-propan-2-ylthiadiazole-5-carbonyl)amino]methyl]thiophene-2-sulfonyl chloride
CID 65204805
5-[[(3-bromopyridine-2-carbonyl)amino]methyl]thiophene-2-sulfonyl chloride
CID 107517313
5-[(4-methylpentanoylamino)methyl]thiophene-2-sulfonyl chloride
CID 43173395
5-[(octanoylamino)methyl]thiophene-2-sulfonyl chloride
CID 43173393
5-[[(3-bromo-4-chlorobenzoyl)amino]methyl]thiophene-2-sulfonyl chloride
CID 107998188
N-[(5-ethylthiophen-2-yl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008846

Frequently Asked Questions

What is the IUPAC name of 5-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]thiophene-2-sulfonyl chloride?
The IUPAC name of 5-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]thiophene-2-sulfonyl chloride (CID 102801420) is 5-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]thiophene-2-sulfonyl chloride.
What is the SMILES notation for 5-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]thiophene-2-sulfonyl chloride?
The canonical SMILES for 5-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]thiophene-2-sulfonyl chloride is Cc1nn(C)cc1C(=O)NCc1ccc(S(=O)(=O)Cl)s1.
What is the InChIKey of 5-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]thiophene-2-sulfonyl chloride?
The InChIKey is CLZYPMLTAZZWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O3S2/c1-7-9(6-15(2)14-7)11(16)13-5-8-3-4-10(19-8)20(12,17)18/h3-4,6H,5H2,1-2H3,(H,13,16).
What are the key properties of 5-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]thiophene-2-sulfonyl chloride?
5-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]thiophene-2-sulfonyl chloride has a molecular weight of 333.82 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]thiophene-2-sulfonyl chloride is sourced from PubChem (CID 102801420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).