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

C13H18N4O2S — CID 43589440

IUPACN-[[3-(aminomethyl)phenyl]methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
SMILESCc1n[nH]c(C)c1S(=O)(=O)NCc1cccc(CN)c1
InChIInChI=1S/C13H18N4O2S/c1-9-13(10(2)17-16-9)20(18,19)15-8-12-5-3-4-11(6-12)7-14/h3-6,15H,7-8,14H2,1-2H3,(H,16,17)
InChIKeyCQFZLQHLUVEHGA-UHFFFAOYSA-N
MW294.38 g/mol
LogP0.96
Rot. Bonds5

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

N-[[3-(aminomethyl)phenyl]methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide (PubChem CID 43589440) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is N-[[3-(aminomethyl)phenyl]methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[[3-(aminomethyl)phenyl]methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
PubChem CID43589440
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC NameN-[[3-(aminomethyl)phenyl]methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
SMILESCc1n[nH]c(C)c1S(=O)(=O)NCc1cccc(CN)c1
InChIInChI=1S/C13H18N4O2S/c1-9-13(10(2)17-16-9)20(18,19)15-8-12-5-3-4-11(6-12)7-14/h3-6,15H,7-8,14H2,1-2H3,(H,16,17)
InChIKeyCQFZLQHLUVEHGA-UHFFFAOYSA-N
XLogP0.96
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 ≤ 50.96
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
N-[[4-(hydroxymethyl)phenyl]methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 107232097
N-[(3-chloro-4-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 62533973
N-[(2-ethylphenyl)methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 64696182
3,5-dimethyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]-1H-pyrazole-4-sulfonamide
CID 110714728
3,5-dimethyl-N-(1H-pyrazol-5-ylmethyl)-1H-pyrazole-4-sulfonamide
CID 61285702
N-[[3-(aminomethyl)phenyl]methyl]benzenesulfonamide
CID 43589421
3,5-dimethyl-N-[(1-methylpyrazol-3-yl)methyl]-1H-pyrazole-4-sulfonamide
CID 82872630
3,5-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1H-pyrazole-4-sulfonamide
CID 110405080
3,5-dimethyl-N-[(5-methylfuran-2-yl)methyl]-1H-pyrazole-4-sulfonamide
CID 62525272
N-[(2-methoxyphenyl)methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 43091247
3,5-dimethyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-4-sulfonamide
CID 61022033

Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
The IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide (CID 43589440) is N-[[3-(aminomethyl)phenyl]methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for N-[[3-(aminomethyl)phenyl]methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
The canonical SMILES for N-[[3-(aminomethyl)phenyl]methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide is Cc1n[nH]c(C)c1S(=O)(=O)NCc1cccc(CN)c1.
What is the InChIKey of N-[[3-(aminomethyl)phenyl]methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
The InChIKey is CQFZLQHLUVEHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-9-13(10(2)17-16-9)20(18,19)15-8-12-5-3-4-11(6-12)7-14/h3-6,15H,7-8,14H2,1-2H3,(H,16,17).
What are the key properties of N-[[3-(aminomethyl)phenyl]methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
N-[[3-(aminomethyl)phenyl]methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide has a molecular weight of 294.38 g/mol, XLogP of 0.96, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)phenyl]methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 43589440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).