N-(5-bromo-2-methoxyphenyl)-4-(methylaminomethyl)-1H-pyrazole-5-sulfonamide

C12H15BrN4O3S — CID 106052104

IUPACN-(5-bromo-2-methoxyphenyl)-4-(methylaminomethyl)-1H-pyrazole-5-sulfonamide
SMILESCNCc1cn[nH]c1S(=O)(=O)Nc1cc(Br)ccc1OC
InChIInChI=1S/C12H15BrN4O3S/c1-14-6-8-7-15-16-12(8)21(18,19)17-10-5-9(13)3-4-11(10)20-2/h3-5,7,14,17H,6H2,1-2H3,(H,15,16)
InChIKeyAGQSESDQHIKINW-UHFFFAOYSA-N
MW375.25 g/mol
LogP1.70
Rot. Bonds6

About N-(5-bromo-2-methoxyphenyl)-4-(methylaminomethyl)-1H-pyrazole-5-sulfonamide

N-(5-bromo-2-methoxyphenyl)-4-(methylaminomethyl)-1H-pyrazole-5-sulfonamide (PubChem CID 106052104) has the molecular formula C12H15BrN4O3S and a molecular weight of 375.25 g/mol. Its IUPAC name is N-(5-bromo-2-methoxyphenyl)-4-(methylaminomethyl)-1H-pyrazole-5-sulfonamide.

Molecular Properties

Compound NameN-(5-bromo-2-methoxyphenyl)-4-(methylaminomethyl)-1H-pyrazole-5-sulfonamide
PubChem CID106052104
Molecular FormulaC12H15BrN4O3S
Molecular Weight375.25 g/mol
Exact Mass374.00
IUPAC NameN-(5-bromo-2-methoxyphenyl)-4-(methylaminomethyl)-1H-pyrazole-5-sulfonamide
SMILESCNCc1cn[nH]c1S(=O)(=O)Nc1cc(Br)ccc1OC
InChIInChI=1S/C12H15BrN4O3S/c1-14-6-8-7-15-16-12(8)21(18,19)17-10-5-9(13)3-4-11(10)20-2/h3-5,7,14,17H,6H2,1-2H3,(H,15,16)
InChIKeyAGQSESDQHIKINW-UHFFFAOYSA-N
XLogP1.70
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.25
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-bromo-2-chlorophenyl)-4-(methylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 106056684
N-(5-bromo-2,4-difluorophenyl)-4-(methylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 106087034
N-[(2-methoxyphenyl)methyl]-4-(methylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 106046935
N-(5-chloro-2-fluorophenyl)-4-(methylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 106030354
N-(4-bromo-3,5-dimethylphenyl)-4-(methylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 106087341
N-(4-bromo-3-methylphenyl)-4-(methylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 106058544
N-(3-fluoro-4-pyridinyl)-4-(methylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 106090077
N-(4-bromo-2-fluorophenyl)-4-(ethylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 106058502
N-(4-chlorophenyl)-4-(methylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 106060777
4-(methylaminomethyl)-N-pyrimidin-5-yl-1H-pyrazole-5-sulfonamide
CID 106088621
4-(methylaminomethyl)-N-(6-methyl-3-pyridinyl)-1H-pyrazole-5-sulfonamide
CID 106073192
N-[3-(dimethylamino)phenyl]-4-(methylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 106073945

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-methoxyphenyl)-4-(methylaminomethyl)-1H-pyrazole-5-sulfonamide?
The IUPAC name of N-(5-bromo-2-methoxyphenyl)-4-(methylaminomethyl)-1H-pyrazole-5-sulfonamide (CID 106052104) is N-(5-bromo-2-methoxyphenyl)-4-(methylaminomethyl)-1H-pyrazole-5-sulfonamide.
What is the SMILES notation for N-(5-bromo-2-methoxyphenyl)-4-(methylaminomethyl)-1H-pyrazole-5-sulfonamide?
The canonical SMILES for N-(5-bromo-2-methoxyphenyl)-4-(methylaminomethyl)-1H-pyrazole-5-sulfonamide is CNCc1cn[nH]c1S(=O)(=O)Nc1cc(Br)ccc1OC.
What is the InChIKey of N-(5-bromo-2-methoxyphenyl)-4-(methylaminomethyl)-1H-pyrazole-5-sulfonamide?
The InChIKey is AGQSESDQHIKINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O3S/c1-14-6-8-7-15-16-12(8)21(18,19)17-10-5-9(13)3-4-11(10)20-2/h3-5,7,14,17H,6H2,1-2H3,(H,15,16).
What are the key properties of N-(5-bromo-2-methoxyphenyl)-4-(methylaminomethyl)-1H-pyrazole-5-sulfonamide?
N-(5-bromo-2-methoxyphenyl)-4-(methylaminomethyl)-1H-pyrazole-5-sulfonamide has a molecular weight of 375.25 g/mol, XLogP of 1.70, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-methoxyphenyl)-4-(methylaminomethyl)-1H-pyrazole-5-sulfonamide is sourced from PubChem (CID 106052104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).