N-[(3-bromophenyl)methyl]-4-(ethylaminomethyl)-1H-pyrazole-5-sulfonamide

C13H17BrN4O2S — CID 106018754

IUPACN-[(3-bromophenyl)methyl]-4-(ethylaminomethyl)-1H-pyrazole-5-sulfonamide
SMILESCCNCc1cn[nH]c1S(=O)(=O)NCc1cccc(Br)c1
InChIInChI=1S/C13H17BrN4O2S/c1-2-15-8-11-9-16-18-13(11)21(19,20)17-7-10-4-3-5-12(14)6-10/h3-6,9,15,17H,2,7-8H2,1H3,(H,16,18)
InChIKeyNWSAXASJVCJPKU-UHFFFAOYSA-N
MW373.28 g/mol
LogP1.76
Rot. Bonds7

About N-[(3-bromophenyl)methyl]-4-(ethylaminomethyl)-1H-pyrazole-5-sulfonamide

N-[(3-bromophenyl)methyl]-4-(ethylaminomethyl)-1H-pyrazole-5-sulfonamide (PubChem CID 106018754) has the molecular formula C13H17BrN4O2S and a molecular weight of 373.28 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-4-(ethylaminomethyl)-1H-pyrazole-5-sulfonamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-4-(ethylaminomethyl)-1H-pyrazole-5-sulfonamide
PubChem CID106018754
Molecular FormulaC13H17BrN4O2S
Molecular Weight373.28 g/mol
Exact Mass372.03
IUPAC NameN-[(3-bromophenyl)methyl]-4-(ethylaminomethyl)-1H-pyrazole-5-sulfonamide
SMILESCCNCc1cn[nH]c1S(=O)(=O)NCc1cccc(Br)c1
InChIInChI=1S/C13H17BrN4O2S/c1-2-15-8-11-9-16-18-13(11)21(19,20)17-7-10-4-3-5-12(14)6-10/h3-6,9,15,17H,2,7-8H2,1H3,(H,16,18)
InChIKeyNWSAXASJVCJPKU-UHFFFAOYSA-N
XLogP1.76
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.28
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(ethylaminomethyl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-sulfonamide
CID 106031009
N-(4-bromo-2-fluorophenyl)-4-(ethylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 106058502
N-(2-bromo-6-fluorophenyl)-4-(ethylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 106089680
N-(3-bromo-5-methylphenyl)-4-(ethylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 106089323
N-(3,5-dichlorophenyl)-4-(ethylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 106058989
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(ethylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 106094973
N-(2-chloro-4-iodophenyl)-4-(ethylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 106006932
4-(ethylaminomethyl)-N-(2-propan-2-yloxyethyl)-1H-pyrazole-5-sulfonamide
CID 106077632
4-(ethylaminomethyl)-N-(5,5,5-trifluoropentyl)-1H-pyrazole-5-sulfonamide
CID 115522891
4-(ethylaminomethyl)-N-(5-methoxypentyl)-1H-pyrazole-5-sulfonamide
CID 106092808
N-[(3-bromophenyl)methyl]-1-(ethylamino)propane-2-sulfonamide
CID 114137608
4-(ethylaminomethyl)-N-[2-(2-methylpropoxy)ethyl]-1H-pyrazole-5-sulfonamide
CID 106085428

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-4-(ethylaminomethyl)-1H-pyrazole-5-sulfonamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-4-(ethylaminomethyl)-1H-pyrazole-5-sulfonamide (CID 106018754) is N-[(3-bromophenyl)methyl]-4-(ethylaminomethyl)-1H-pyrazole-5-sulfonamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-4-(ethylaminomethyl)-1H-pyrazole-5-sulfonamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-4-(ethylaminomethyl)-1H-pyrazole-5-sulfonamide is CCNCc1cn[nH]c1S(=O)(=O)NCc1cccc(Br)c1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-4-(ethylaminomethyl)-1H-pyrazole-5-sulfonamide?
The InChIKey is NWSAXASJVCJPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O2S/c1-2-15-8-11-9-16-18-13(11)21(19,20)17-7-10-4-3-5-12(14)6-10/h3-6,9,15,17H,2,7-8H2,1H3,(H,16,18).
What are the key properties of N-[(3-bromophenyl)methyl]-4-(ethylaminomethyl)-1H-pyrazole-5-sulfonamide?
N-[(3-bromophenyl)methyl]-4-(ethylaminomethyl)-1H-pyrazole-5-sulfonamide has a molecular weight of 373.28 g/mol, XLogP of 1.76, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-4-(ethylaminomethyl)-1H-pyrazole-5-sulfonamide is sourced from PubChem (CID 106018754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).