3-(aminomethyl)-4-methoxy-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide

C12H16N4O3S — CID 106015927

IUPAC3-(aminomethyl)-4-methoxy-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2cn[nH]c2)cc1CN
InChIInChI=1S/C12H16N4O3S/c1-19-12-3-2-11(4-10(12)5-13)20(17,18)16-8-9-6-14-15-7-9/h2-4,6-7,16H,5,8,13H2,1H3,(H,14,15)
InChIKeyKESCDDLMJHKWEK-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.36
Rot. Bonds6

About 3-(aminomethyl)-4-methoxy-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide

3-(aminomethyl)-4-methoxy-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide (PubChem CID 106015927) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is 3-(aminomethyl)-4-methoxy-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-methoxy-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
PubChem CID106015927
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Name3-(aminomethyl)-4-methoxy-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2cn[nH]c2)cc1CN
InChIInChI=1S/C12H16N4O3S/c1-19-12-3-2-11(4-10(12)5-13)20(17,18)16-8-9-6-14-15-7-9/h2-4,6-7,16H,5,8,13H2,1H3,(H,14,15)
InChIKeyKESCDDLMJHKWEK-UHFFFAOYSA-N
XLogP0.36
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-amino-2-methoxyphenyl)methyl]-1H-pyrazole-4-sulfonamide
CID 54903401
4-amino-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 61126765
5-(aminomethyl)-N-(1H-pyrazol-4-ylmethyl)-1H-pyrrole-3-sulfonamide
CID 114137503
3-methyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 54897411
3-(aminomethyl)-4-methoxy-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide
CID 106410794
3-(aminomethyl)-4-methoxy-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077413
2-methyl-5-(1H-pyrazol-4-ylmethylsulfamoyl)benzamide
CID 61003075
3-(aminomethyl)-4-methoxy-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106067944
4-(1-aminoethyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 54982271
3-(aminomethyl)-N-(3,3-dimethylbutyl)-4-methoxybenzenesulfonamide
CID 106085442
4-iodo-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 54895455
3-(aminomethyl)-N-[3-(dimethylamino)propyl]-4-methoxybenzenesulfonamide
CID 28718145

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-methoxy-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-methoxy-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide (CID 106015927) is 3-(aminomethyl)-4-methoxy-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-methoxy-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-methoxy-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide is COc1ccc(S(=O)(=O)NCc2cn[nH]c2)cc1CN.
What is the InChIKey of 3-(aminomethyl)-4-methoxy-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide?
The InChIKey is KESCDDLMJHKWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S/c1-19-12-3-2-11(4-10(12)5-13)20(17,18)16-8-9-6-14-15-7-9/h2-4,6-7,16H,5,8,13H2,1H3,(H,14,15).
What are the key properties of 3-(aminomethyl)-4-methoxy-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide?
3-(aminomethyl)-4-methoxy-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide has a molecular weight of 296.35 g/mol, XLogP of 0.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-methoxy-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 106015927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).