4-(1-aminoethyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide

C12H16N4O2S — CID 54982271

IUPAC4-(1-aminoethyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
SMILESCC(N)c1ccc(S(=O)(=O)NCc2cn[nH]c2)cc1
InChIInChI=1S/C12H16N4O2S/c1-9(13)11-2-4-12(5-3-11)19(17,18)16-8-10-6-14-15-7-10/h2-7,9,16H,8,13H2,1H3,(H,14,15)
InChIKeyPMXKOBDDWISOMK-UHFFFAOYSA-N
MW280.35 g/mol
LogP0.91
Rot. Bonds5

About 4-(1-aminoethyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide

4-(1-aminoethyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide (PubChem CID 54982271) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 4-(1-aminoethyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(1-aminoethyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
PubChem CID54982271
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name4-(1-aminoethyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
SMILESCC(N)c1ccc(S(=O)(=O)NCc2cn[nH]c2)cc1
InChIInChI=1S/C12H16N4O2S/c1-9(13)11-2-4-12(5-3-11)19(17,18)16-8-10-6-14-15-7-10/h2-7,9,16H,8,13H2,1H3,(H,14,15)
InChIKeyPMXKOBDDWISOMK-UHFFFAOYSA-N
XLogP0.91
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 61126765
4-iodo-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 54895455
4-ethoxy-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 54895795
4-(ethylamino)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 55042991
4-(1-aminoethyl)-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 43097507
N-[4-(1-aminoethyl)phenyl]-1H-pyrazole-4-sulfonamide
CID 54937351
3-methyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 54897411
2-[4-(1H-pyrazol-4-ylmethylsulfamoyl)phenoxy]acetic acid
CID 60999310
2-methyl-5-(1H-pyrazol-4-ylmethylsulfamoyl)benzamide
CID 61003075
3-(aminomethyl)-4-methoxy-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 106015927
4-(1-aminoethyl)-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide
CID 106401433
4-(1-aminoethyl)-N-(cyclobutylmethyl)benzenesulfonamide
CID 43298854

Frequently Asked Questions

What is the IUPAC name of 4-(1-aminoethyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-(1-aminoethyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide (CID 54982271) is 4-(1-aminoethyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-(1-aminoethyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-(1-aminoethyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide is CC(N)c1ccc(S(=O)(=O)NCc2cn[nH]c2)cc1.
What is the InChIKey of 4-(1-aminoethyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide?
The InChIKey is PMXKOBDDWISOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-9(13)11-2-4-12(5-3-11)19(17,18)16-8-10-6-14-15-7-10/h2-7,9,16H,8,13H2,1H3,(H,14,15).
What are the key properties of 4-(1-aminoethyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide?
4-(1-aminoethyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide has a molecular weight of 280.35 g/mol, XLogP of 0.91, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-aminoethyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 54982271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).