4-(aminomethyl)-N-[1-(4-methoxyphenyl)ethyl]-1H-pyrazole-5-sulfonamide

C13H18N4O3S — CID 106070637

IUPAC4-(aminomethyl)-N-[1-(4-methoxyphenyl)ethyl]-1H-pyrazole-5-sulfonamide
SMILESCOc1ccc(C(C)NS(=O)(=O)c2[nH]ncc2CN)cc1
InChIInChI=1S/C13H18N4O3S/c1-9(10-3-5-12(20-2)6-4-10)17-21(18,19)13-11(7-14)8-15-16-13/h3-6,8-9,17H,7,14H2,1-2H3,(H,15,16)
InChIKeyNXISZDKTXZUFCP-UHFFFAOYSA-N
MW310.38 g/mol
LogP0.92
Rot. Bonds6

About 4-(aminomethyl)-N-[1-(4-methoxyphenyl)ethyl]-1H-pyrazole-5-sulfonamide

4-(aminomethyl)-N-[1-(4-methoxyphenyl)ethyl]-1H-pyrazole-5-sulfonamide (PubChem CID 106070637) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[1-(4-methoxyphenyl)ethyl]-1H-pyrazole-5-sulfonamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[1-(4-methoxyphenyl)ethyl]-1H-pyrazole-5-sulfonamide
PubChem CID106070637
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name4-(aminomethyl)-N-[1-(4-methoxyphenyl)ethyl]-1H-pyrazole-5-sulfonamide
SMILESCOc1ccc(C(C)NS(=O)(=O)c2[nH]ncc2CN)cc1
InChIInChI=1S/C13H18N4O3S/c1-9(10-3-5-12(20-2)6-4-10)17-21(18,19)13-11(7-14)8-15-16-13/h3-6,8-9,17H,7,14H2,1-2H3,(H,15,16)
InChIKeyNXISZDKTXZUFCP-UHFFFAOYSA-N
XLogP0.92
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(aminomethyl)-N-(3-methylbutan-2-yl)-1H-pyrazole-5-sulfonamide
CID 106029958
4-(aminomethyl)-N-(3-ethylpentan-2-yl)-1H-pyrazole-5-sulfonamide
CID 106063300
N-[(1S)-1-(4-methoxyphenyl)ethyl]methanesulfonamide
CID 81363887
2,5-dimethoxy-N-[1-(4-methoxyphenyl)ethyl]benzenesulfonamide
CID 3852201
N-[(1S)-1-(4-methoxyphenyl)ethyl]-2-methylbenzenesulfonamide
CID 81368862
4-(aminomethyl)-N-(2-methoxy-2-methylpropyl)-1H-pyrazole-5-sulfonamide
CID 114142090
4-(aminomethyl)-N-(1-methylsulfanylbutan-2-yl)-1H-pyrazole-5-sulfonamide
CID 114142292
1-chloro-N-[(1R)-1-(4-methoxyphenyl)ethyl]methanesulfonamide
CID 107858721
N-[(1S)-1-(4-methoxyphenyl)ethyl]-4-propan-2-ylbenzenesulfonamide
CID 74226638
4-methoxy-N-(1-phenylethyl)benzenesulfonamide
CID 4092765
4-butan-2-yl-N-[1-(4-methoxyphenyl)ethyl]benzenesulfonamide
CID 22201321
2-methoxy-N-[(1R)-1-(4-methoxyphenyl)ethyl]-5-methylbenzenesulfonamide
CID 28560394

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[1-(4-methoxyphenyl)ethyl]-1H-pyrazole-5-sulfonamide?
The IUPAC name of 4-(aminomethyl)-N-[1-(4-methoxyphenyl)ethyl]-1H-pyrazole-5-sulfonamide (CID 106070637) is 4-(aminomethyl)-N-[1-(4-methoxyphenyl)ethyl]-1H-pyrazole-5-sulfonamide.
What is the SMILES notation for 4-(aminomethyl)-N-[1-(4-methoxyphenyl)ethyl]-1H-pyrazole-5-sulfonamide?
The canonical SMILES for 4-(aminomethyl)-N-[1-(4-methoxyphenyl)ethyl]-1H-pyrazole-5-sulfonamide is COc1ccc(C(C)NS(=O)(=O)c2[nH]ncc2CN)cc1.
What is the InChIKey of 4-(aminomethyl)-N-[1-(4-methoxyphenyl)ethyl]-1H-pyrazole-5-sulfonamide?
The InChIKey is NXISZDKTXZUFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-9(10-3-5-12(20-2)6-4-10)17-21(18,19)13-11(7-14)8-15-16-13/h3-6,8-9,17H,7,14H2,1-2H3,(H,15,16).
What are the key properties of 4-(aminomethyl)-N-[1-(4-methoxyphenyl)ethyl]-1H-pyrazole-5-sulfonamide?
4-(aminomethyl)-N-[1-(4-methoxyphenyl)ethyl]-1H-pyrazole-5-sulfonamide has a molecular weight of 310.38 g/mol, XLogP of 0.92, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[1-(4-methoxyphenyl)ethyl]-1H-pyrazole-5-sulfonamide is sourced from PubChem (CID 106070637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).