4-[(1H-pyrazole-4-carbonylamino)methyl]benzenesulfonyl chloride

C11H10ClN3O3S — CID 55179604

IUPAC4-[(1H-pyrazole-4-carbonylamino)methyl]benzenesulfonyl chloride
SMILESO=C(NCc1ccc(S(=O)(=O)Cl)cc1)c1cn[nH]c1
InChIInChI=1S/C11H10ClN3O3S/c12-19(17,18)10-3-1-8(2-4-10)5-13-11(16)9-6-14-15-7-9/h1-4,6-7H,5H2,(H,13,16)(H,14,15)
InChIKeyUTJRQXHVDDEKSR-UHFFFAOYSA-N
MW299.74 g/mol
LogP1.27
Rot. Bonds4

About 4-[(1H-pyrazole-4-carbonylamino)methyl]benzenesulfonyl chloride

4-[(1H-pyrazole-4-carbonylamino)methyl]benzenesulfonyl chloride (PubChem CID 55179604) has the molecular formula C11H10ClN3O3S and a molecular weight of 299.74 g/mol. Its IUPAC name is 4-[(1H-pyrazole-4-carbonylamino)methyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name4-[(1H-pyrazole-4-carbonylamino)methyl]benzenesulfonyl chloride
PubChem CID55179604
Molecular FormulaC11H10ClN3O3S
Molecular Weight299.74 g/mol
Exact Mass299.01
IUPAC Name4-[(1H-pyrazole-4-carbonylamino)methyl]benzenesulfonyl chloride
SMILESO=C(NCc1ccc(S(=O)(=O)Cl)cc1)c1cn[nH]c1
InChIInChI=1S/C11H10ClN3O3S/c12-19(17,18)10-3-1-8(2-4-10)5-13-11(16)9-6-14-15-7-9/h1-4,6-7H,5H2,(H,13,16)(H,14,15)
InChIKeyUTJRQXHVDDEKSR-UHFFFAOYSA-N
XLogP1.27
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.74
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(bromomethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide
CID 107233872
N-[[4-(dimethylamino)phenyl]methyl]-1H-pyrazole-4-carboxamide
CID 60787483
4-[[(4-methylbenzoyl)amino]methyl]benzenesulfonyl chloride
CID 98622583
N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide
CID 122157149
[2-methyl-4-[4-[(1H-pyrazole-4-carbonylamino)methyl]phenyl]butan-2-yl] carbamate
CID 174936365
4-[[(6-methylpyridine-2-carbonyl)amino]methyl]benzenesulfonyl chloride
CID 43096630
N-(1H-pyrazol-4-ylmethyl)pyridine-4-carboxamide
CID 60755457
N-(1H-pyrazol-5-ylmethyl)-1H-pyrazole-4-carboxamide
CID 60975279
4-[(butanoylamino)methyl]benzenesulfonyl chloride
CID 24688623
4-methyl-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 60736168
1-[(4-methylsulfonylphenyl)methyl]-3-(1H-pyrazol-4-yl)urea
CID 47252542
3-[(4-chlorophenyl)methylcarbamoyl]benzenesulfonyl chloride
CID 110823511

Frequently Asked Questions

What is the IUPAC name of 4-[(1H-pyrazole-4-carbonylamino)methyl]benzenesulfonyl chloride?
The IUPAC name of 4-[(1H-pyrazole-4-carbonylamino)methyl]benzenesulfonyl chloride (CID 55179604) is 4-[(1H-pyrazole-4-carbonylamino)methyl]benzenesulfonyl chloride.
What is the SMILES notation for 4-[(1H-pyrazole-4-carbonylamino)methyl]benzenesulfonyl chloride?
The canonical SMILES for 4-[(1H-pyrazole-4-carbonylamino)methyl]benzenesulfonyl chloride is O=C(NCc1ccc(S(=O)(=O)Cl)cc1)c1cn[nH]c1.
What is the InChIKey of 4-[(1H-pyrazole-4-carbonylamino)methyl]benzenesulfonyl chloride?
The InChIKey is UTJRQXHVDDEKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O3S/c12-19(17,18)10-3-1-8(2-4-10)5-13-11(16)9-6-14-15-7-9/h1-4,6-7H,5H2,(H,13,16)(H,14,15).
What are the key properties of 4-[(1H-pyrazole-4-carbonylamino)methyl]benzenesulfonyl chloride?
4-[(1H-pyrazole-4-carbonylamino)methyl]benzenesulfonyl chloride has a molecular weight of 299.74 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1H-pyrazole-4-carbonylamino)methyl]benzenesulfonyl chloride is sourced from PubChem (CID 55179604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).