N-[(3-bromophenyl)methyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide

C12H13BrClN3O2S — CID 25038613

IUPACN-[(3-bromophenyl)methyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)NCc1cccc(Br)c1
InChIInChI=1S/C12H13BrClN3O2S/c1-8-11(12(14)17(2)16-8)20(18,19)15-7-9-4-3-5-10(13)6-9/h3-6,15H,7H2,1-2H3
InChIKeyIWKLCZAZWWXFQH-UHFFFAOYSA-N
MW378.68 g/mol
LogP2.62
Rot. Bonds4

About N-[(3-bromophenyl)methyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide

N-[(3-bromophenyl)methyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide (PubChem CID 25038613) has the molecular formula C12H13BrClN3O2S and a molecular weight of 378.68 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide
PubChem CID25038613
Molecular FormulaC12H13BrClN3O2S
Molecular Weight378.68 g/mol
Exact Mass376.96
IUPAC NameN-[(3-bromophenyl)methyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)NCc1cccc(Br)c1
InChIInChI=1S/C12H13BrClN3O2S/c1-8-11(12(14)17(2)16-8)20(18,19)15-7-9-4-3-5-10(13)6-9/h3-6,15H,7H2,1-2H3
InChIKeyIWKLCZAZWWXFQH-UHFFFAOYSA-N
XLogP2.62
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.68
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-N-[(3,5-dimethylphenyl)methyl]-1,3-dimethylpyrazole-4-sulfonamide
CID 3326283
5-chloro-N-[(3,4-difluorophenyl)methyl]-1,3-dimethylpyrazole-4-sulfonamide
CID 3689918
N-[(3-bromophenyl)methyl]-4-chloro-1-methylpyrazole-5-sulfonamide
CID 114150447
N-[(3-methoxyphenyl)methyl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 5156843
N-[(3-bromophenyl)methyl]-4-methyl-2-(methylaminomethyl)thiophene-3-sulfonamide
CID 106018690
5-chloro-1,3-dimethyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-sulfonamide
CID 55870765
N-[(3-bromophenyl)methyl]-2-chloro-1,3-thiazole-5-sulfonamide
CID 61401742
N-butyl-5-chloro-1,3-dimethylpyrazole-4-sulfonamide
CID 3765982
N-(3-bromophenyl)-5-chloro-N-[2-(diethylamino)ethyl]-1,3-dimethylpyrazole-4-sulfonamide
CID 47069124
4-amino-N-[(3-bromophenyl)methyl]-2-methylbenzenesulfonamide
CID 61400770
5-chloro-N-[5-(hydroxymethyl)-2-methylphenyl]-1,3-dimethylpyrazole-4-sulfonamide
CID 5193021
5-chloro-1,3-dimethyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)pyrazole-4-sulfonamide
CID 70762201

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide (CID 25038613) is N-[(3-bromophenyl)methyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide is Cc1nn(C)c(Cl)c1S(=O)(=O)NCc1cccc(Br)c1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide?
The InChIKey is IWKLCZAZWWXFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN3O2S/c1-8-11(12(14)17(2)16-8)20(18,19)15-7-9-4-3-5-10(13)6-9/h3-6,15H,7H2,1-2H3.
What are the key properties of N-[(3-bromophenyl)methyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide?
N-[(3-bromophenyl)methyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide has a molecular weight of 378.68 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 25038613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).