N-[4-(2-aminoethyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide

C13H18N4O2S — CID 28754608

IUPACN-[4-(2-aminoethyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
SMILESCc1n[nH]c(C)c1S(=O)(=O)Nc1ccc(CCN)cc1
InChIInChI=1S/C13H18N4O2S/c1-9-13(10(2)16-15-9)20(18,19)17-12-5-3-11(4-6-12)7-8-14/h3-6,17H,7-8,14H2,1-2H3,(H,15,16)
InChIKeyHTAFNIUZZSXKGA-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.33
Rot. Bonds5

About N-[4-(2-aminoethyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide

N-[4-(2-aminoethyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide (PubChem CID 28754608) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is N-[4-(2-aminoethyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-(2-aminoethyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
PubChem CID28754608
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC NameN-[4-(2-aminoethyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
SMILESCc1n[nH]c(C)c1S(=O)(=O)Nc1ccc(CCN)cc1
InChIInChI=1S/C13H18N4O2S/c1-9-13(10(2)16-15-9)20(18,19)17-12-5-3-11(4-6-12)7-8-14/h3-6,17H,7-8,14H2,1-2H3,(H,15,16)
InChIKeyHTAFNIUZZSXKGA-UHFFFAOYSA-N
XLogP1.33
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(aminomethyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 28754462
3,5-dimethyl-N-[4-[(4-methylphenyl)methylamino]phenyl]-1H-pyrazole-4-sulfonamide
CID 112982208
N-(4-hydroxyphenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 28785562
N-[4-(3-aminoprop-1-ynyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 60813276
N-[4-[2-(2-fluorophenyl)ethylamino]phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 112983433
N-[4-(1-hydroxyethyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 43417190
3,5-dimethyl-N-[4-(pentylamino)phenyl]-1H-pyrazole-4-sulfonamide
CID 112985276
3,5-dimethyl-N-[4-(3-methylbutylamino)phenyl]-1H-pyrazole-4-sulfonamide
CID 112985171
N-(3,4-dichlorophenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 26952341
N-[4-(3,4-dimethylanilino)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 112986378
N-(3,5-dimethylphenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 866897
N-(3-chloro-4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 2683530

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-aminoethyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
The IUPAC name of N-[4-(2-aminoethyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide (CID 28754608) is N-[4-(2-aminoethyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for N-[4-(2-aminoethyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
The canonical SMILES for N-[4-(2-aminoethyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide is Cc1n[nH]c(C)c1S(=O)(=O)Nc1ccc(CCN)cc1.
What is the InChIKey of N-[4-(2-aminoethyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
The InChIKey is HTAFNIUZZSXKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-9-13(10(2)16-15-9)20(18,19)17-12-5-3-11(4-6-12)7-8-14/h3-6,17H,7-8,14H2,1-2H3,(H,15,16).
What are the key properties of N-[4-(2-aminoethyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
N-[4-(2-aminoethyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide has a molecular weight of 294.38 g/mol, XLogP of 1.33, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-aminoethyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 28754608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).