4-[2-(1H-pyrazole-5-carbonylamino)ethyl]benzenesulfonyl chloride

C12H12ClN3O3S — CID 63084257

IUPAC4-[2-(1H-pyrazole-5-carbonylamino)ethyl]benzenesulfonyl chloride
SMILESO=C(NCCc1ccc(S(=O)(=O)Cl)cc1)c1ccn[nH]1
InChIInChI=1S/C12H12ClN3O3S/c13-20(18,19)10-3-1-9(2-4-10)5-7-14-12(17)11-6-8-15-16-11/h1-4,6,8H,5,7H2,(H,14,17)(H,15,16)
InChIKeyMITCLYNDGAJMIF-UHFFFAOYSA-N
MW313.77 g/mol
LogP1.31
Rot. Bonds5

About 4-[2-(1H-pyrazole-5-carbonylamino)ethyl]benzenesulfonyl chloride

4-[2-(1H-pyrazole-5-carbonylamino)ethyl]benzenesulfonyl chloride (PubChem CID 63084257) has the molecular formula C12H12ClN3O3S and a molecular weight of 313.77 g/mol. Its IUPAC name is 4-[2-(1H-pyrazole-5-carbonylamino)ethyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name4-[2-(1H-pyrazole-5-carbonylamino)ethyl]benzenesulfonyl chloride
PubChem CID63084257
Molecular FormulaC12H12ClN3O3S
Molecular Weight313.77 g/mol
Exact Mass313.03
IUPAC Name4-[2-(1H-pyrazole-5-carbonylamino)ethyl]benzenesulfonyl chloride
SMILESO=C(NCCc1ccc(S(=O)(=O)Cl)cc1)c1ccn[nH]1
InChIInChI=1S/C12H12ClN3O3S/c13-20(18,19)10-3-1-9(2-4-10)5-7-14-12(17)11-6-8-15-16-11/h1-4,6,8H,5,7H2,(H,14,17)(H,15,16)
InChIKeyMITCLYNDGAJMIF-UHFFFAOYSA-N
XLogP1.31
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.77
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(4-sulfamoylphenyl)propyl]-1H-pyrazole-5-carboxamide
CID 63079423
5-[2-(1H-pyrazole-5-carbonylamino)ethyl]thiophene-2-sulfonyl chloride
CID 63086454
N-(2-sulfamoylethyl)-1H-pyrazole-5-carboxamide
CID 61067022
4-[2-[(2-chlorobenzoyl)amino]ethyl]benzenesulfonyl chloride
CID 154116463
4-[2-(2-ethylbutanoylamino)ethyl]benzenesulfonyl chloride
CID 43133869
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 64546063
N-[[4-(chloromethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide
CID 107233397
3-chloro-4-(1H-pyrazole-5-carbonylamino)benzenesulfonyl chloride
CID 63086291
3-fluoro-4-(1H-pyrazole-5-carbonylamino)benzenesulfonyl chloride
CID 63086288
4-[2-[(4-methylthiadiazole-5-carbonyl)amino]ethyl]benzenesulfonyl chloride
CID 65199256
3-pyridin-4-yl-N-[2-(4-sulfamoylphenyl)ethyl]-1H-pyrazole-5-carboxamide
CID 110676548
4-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]benzenesulfonyl chloride
CID 154181600

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-pyrazole-5-carbonylamino)ethyl]benzenesulfonyl chloride?
The IUPAC name of 4-[2-(1H-pyrazole-5-carbonylamino)ethyl]benzenesulfonyl chloride (CID 63084257) is 4-[2-(1H-pyrazole-5-carbonylamino)ethyl]benzenesulfonyl chloride.
What is the SMILES notation for 4-[2-(1H-pyrazole-5-carbonylamino)ethyl]benzenesulfonyl chloride?
The canonical SMILES for 4-[2-(1H-pyrazole-5-carbonylamino)ethyl]benzenesulfonyl chloride is O=C(NCCc1ccc(S(=O)(=O)Cl)cc1)c1ccn[nH]1.
What is the InChIKey of 4-[2-(1H-pyrazole-5-carbonylamino)ethyl]benzenesulfonyl chloride?
The InChIKey is MITCLYNDGAJMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3S/c13-20(18,19)10-3-1-9(2-4-10)5-7-14-12(17)11-6-8-15-16-11/h1-4,6,8H,5,7H2,(H,14,17)(H,15,16).
What are the key properties of 4-[2-(1H-pyrazole-5-carbonylamino)ethyl]benzenesulfonyl chloride?
4-[2-(1H-pyrazole-5-carbonylamino)ethyl]benzenesulfonyl chloride has a molecular weight of 313.77 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-pyrazole-5-carbonylamino)ethyl]benzenesulfonyl chloride is sourced from PubChem (CID 63084257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).