N-(2-aminoethyl)-N-benzyl-1,3,5-trimethylpyrazole-4-sulfonamide

C15H22N4O2S — CID 120584267

IUPACN-(2-aminoethyl)-N-benzyl-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)N(CCN)Cc1ccccc1
InChIInChI=1S/C15H22N4O2S/c1-12-15(13(2)18(3)17-12)22(20,21)19(10-9-16)11-14-7-5-4-6-8-14/h4-8H,9-11,16H2,1-3H3
InChIKeyPCOIXEFNFNUOSP-UHFFFAOYSA-N
MW322.43 g/mol
LogP1.19
Rot. Bonds6

About N-(2-aminoethyl)-N-benzyl-1,3,5-trimethylpyrazole-4-sulfonamide

N-(2-aminoethyl)-N-benzyl-1,3,5-trimethylpyrazole-4-sulfonamide (PubChem CID 120584267) has the molecular formula C15H22N4O2S and a molecular weight of 322.43 g/mol. Its IUPAC name is N-(2-aminoethyl)-N-benzyl-1,3,5-trimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-N-benzyl-1,3,5-trimethylpyrazole-4-sulfonamide
PubChem CID120584267
Molecular FormulaC15H22N4O2S
Molecular Weight322.43 g/mol
Exact Mass322.15
IUPAC NameN-(2-aminoethyl)-N-benzyl-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)N(CCN)Cc1ccccc1
InChIInChI=1S/C15H22N4O2S/c1-12-15(13(2)18(3)17-12)22(20,21)19(10-9-16)11-14-7-5-4-6-8-14/h4-8H,9-11,16H2,1-3H3
InChIKeyPCOIXEFNFNUOSP-UHFFFAOYSA-N
XLogP1.19
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-aminopropyl)-N-benzyl-1,3,5-trimethylpyrazole-4-sulfonamide;hydrochloride
CID 120664341
N-benzyl-N-ethyl-1,3,5-trimethylpyrazole-4-sulfonamide
CID 110705697
methyl (2R)-3-[benzyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]-2-methylpropanoate
CID 52519501
N-(3-aminopropyl)-N-benzyl-3,5-dimethyl-1-(2-methylpropyl)pyrazole-4-sulfonamide;hydrochloride
CID 120713830
N,N-dibenzyl-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide
CID 19614787
ethyl 4-[[benzyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091953
N,N-diethyl-1,3,5-trimethylpyrazole-4-sulfonamide
CID 19682136
N-[(4-aminophenyl)methyl]-N,1,3,5-tetramethylpyrazole-4-sulfonamide
CID 62061376
N'-benzyl-N'-(diethylsulfamoyl)ethane-1,2-diamine
CID 61013839
N-[(3-aminophenyl)methyl]-N,1,3,5-tetramethylpyrazole-4-sulfonamide
CID 62064016
N-(3-aminopropyl)-N-benzyl-1-methylimidazole-4-sulfonamide
CID 107366734
N-(2-aminoethyl)-1,3-dimethyl-N-(2-phenylethyl)pyrazolo[5,4-b]pyridine-5-sulfonamide
CID 120895644

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N-benzyl-1,3,5-trimethylpyrazole-4-sulfonamide?
The IUPAC name of N-(2-aminoethyl)-N-benzyl-1,3,5-trimethylpyrazole-4-sulfonamide (CID 120584267) is N-(2-aminoethyl)-N-benzyl-1,3,5-trimethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-(2-aminoethyl)-N-benzyl-1,3,5-trimethylpyrazole-4-sulfonamide?
The canonical SMILES for N-(2-aminoethyl)-N-benzyl-1,3,5-trimethylpyrazole-4-sulfonamide is Cc1nn(C)c(C)c1S(=O)(=O)N(CCN)Cc1ccccc1.
What is the InChIKey of N-(2-aminoethyl)-N-benzyl-1,3,5-trimethylpyrazole-4-sulfonamide?
The InChIKey is PCOIXEFNFNUOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2S/c1-12-15(13(2)18(3)17-12)22(20,21)19(10-9-16)11-14-7-5-4-6-8-14/h4-8H,9-11,16H2,1-3H3.
What are the key properties of N-(2-aminoethyl)-N-benzyl-1,3,5-trimethylpyrazole-4-sulfonamide?
N-(2-aminoethyl)-N-benzyl-1,3,5-trimethylpyrazole-4-sulfonamide has a molecular weight of 322.43 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-N-benzyl-1,3,5-trimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 120584267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).