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

C12H14ClN3O3S2 — CID 43362975

IUPAC5-[[(1,3,5-trimethylpyrazole-4-carbonyl)amino]methyl]thiophene-2-sulfonyl chloride
SMILESCc1nn(C)c(C)c1C(=O)NCc1ccc(S(=O)(=O)Cl)s1
InChIInChI=1S/C12H14ClN3O3S2/c1-7-11(8(2)16(3)15-7)12(17)14-6-9-4-5-10(20-9)21(13,18)19/h4-5H,6H2,1-3H3,(H,14,17)
InChIKeyCORFOBIFSBPIEP-UHFFFAOYSA-N
MW347.85 g/mol
LogP1.96
Rot. Bonds4

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

5-[[(1,3,5-trimethylpyrazole-4-carbonyl)amino]methyl]thiophene-2-sulfonyl chloride (PubChem CID 43362975) has the molecular formula C12H14ClN3O3S2 and a molecular weight of 347.85 g/mol. Its IUPAC name is 5-[[(1,3,5-trimethylpyrazole-4-carbonyl)amino]methyl]thiophene-2-sulfonyl chloride.

Molecular Properties

Compound Name5-[[(1,3,5-trimethylpyrazole-4-carbonyl)amino]methyl]thiophene-2-sulfonyl chloride
PubChem CID43362975
Molecular FormulaC12H14ClN3O3S2
Molecular Weight347.85 g/mol
Exact Mass347.02
IUPAC Name5-[[(1,3,5-trimethylpyrazole-4-carbonyl)amino]methyl]thiophene-2-sulfonyl chloride
SMILESCc1nn(C)c(C)c1C(=O)NCc1ccc(S(=O)(=O)Cl)s1
InChIInChI=1S/C12H14ClN3O3S2/c1-7-11(8(2)16(3)15-7)12(17)14-6-9-4-5-10(20-9)21(13,18)19/h4-5H,6H2,1-3H3,(H,14,17)
InChIKeyCORFOBIFSBPIEP-UHFFFAOYSA-N
XLogP1.96
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]thiophene-2-sulfonyl chloride
CID 102801420
5-[[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]thiophene-2-sulfonyl chloride
CID 66119937
1,3,5-trimethyl-N-[(2-methylpyrazol-3-yl)methyl]pyrazole-4-carboxamide
CID 19281603
N-[[5-(diethylsulfamoyl)thiophen-2-yl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 24608787
N-[(5-sulfamoylthiophen-2-yl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 24597830
5-[[(4-fluorobenzoyl)amino]methyl]thiophene-2-sulfonyl chloride
CID 43363004
5-[[(4-bromobenzoyl)amino]methyl]thiophene-2-sulfonyl chloride
CID 43363006
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
1,3,5-trimethyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
CID 35335541

Frequently Asked Questions

What is the IUPAC name of 5-[[(1,3,5-trimethylpyrazole-4-carbonyl)amino]methyl]thiophene-2-sulfonyl chloride?
The IUPAC name of 5-[[(1,3,5-trimethylpyrazole-4-carbonyl)amino]methyl]thiophene-2-sulfonyl chloride (CID 43362975) is 5-[[(1,3,5-trimethylpyrazole-4-carbonyl)amino]methyl]thiophene-2-sulfonyl chloride.
What is the SMILES notation for 5-[[(1,3,5-trimethylpyrazole-4-carbonyl)amino]methyl]thiophene-2-sulfonyl chloride?
The canonical SMILES for 5-[[(1,3,5-trimethylpyrazole-4-carbonyl)amino]methyl]thiophene-2-sulfonyl chloride is Cc1nn(C)c(C)c1C(=O)NCc1ccc(S(=O)(=O)Cl)s1.
What is the InChIKey of 5-[[(1,3,5-trimethylpyrazole-4-carbonyl)amino]methyl]thiophene-2-sulfonyl chloride?
The InChIKey is CORFOBIFSBPIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O3S2/c1-7-11(8(2)16(3)15-7)12(17)14-6-9-4-5-10(20-9)21(13,18)19/h4-5H,6H2,1-3H3,(H,14,17).
What are the key properties of 5-[[(1,3,5-trimethylpyrazole-4-carbonyl)amino]methyl]thiophene-2-sulfonyl chloride?
5-[[(1,3,5-trimethylpyrazole-4-carbonyl)amino]methyl]thiophene-2-sulfonyl chloride has a molecular weight of 347.85 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1,3,5-trimethylpyrazole-4-carbonyl)amino]methyl]thiophene-2-sulfonyl chloride is sourced from PubChem (CID 43362975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).