3-amino-2-bromo-5-chloro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide

C11H12BrClN4O2S — CID 62956906

IUPAC3-amino-2-bromo-5-chloro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCn1cc(CNS(=O)(=O)c2cc(Cl)cc(N)c2Br)cn1
InChIInChI=1S/C11H12BrClN4O2S/c1-17-6-7(4-15-17)5-16-20(18,19)10-3-8(13)2-9(14)11(10)12/h2-4,6,16H,5,14H2,1H3
InChIKeyRUJDEZNXXHOQFV-UHFFFAOYSA-N
MW379.67 g/mol
LogP1.90
Rot. Bonds4

About 3-amino-2-bromo-5-chloro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide

3-amino-2-bromo-5-chloro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide (PubChem CID 62956906) has the molecular formula C11H12BrClN4O2S and a molecular weight of 379.67 g/mol. Its IUPAC name is 3-amino-2-bromo-5-chloro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-2-bromo-5-chloro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
PubChem CID62956906
Molecular FormulaC11H12BrClN4O2S
Molecular Weight379.67 g/mol
Exact Mass377.96
IUPAC Name3-amino-2-bromo-5-chloro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCn1cc(CNS(=O)(=O)c2cc(Cl)cc(N)c2Br)cn1
InChIInChI=1S/C11H12BrClN4O2S/c1-17-6-7(4-15-17)5-16-20(18,19)10-3-8(13)2-9(14)11(10)12/h2-4,6,16H,5,14H2,1H3
InChIKeyRUJDEZNXXHOQFV-UHFFFAOYSA-N
XLogP1.90
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.67
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-bromo-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 61350401
3-(aminomethyl)-5-chloro-2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 106018286
3-amino-2-bromo-5-chloro-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 62955823
5-(aminomethyl)-2-chloro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 106018200
3-amino-2-bromo-5-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 62956542
5-amino-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 61351156
3-amino-4-[(1-methylpyrazol-4-yl)methylsulfamoyl]benzamide
CID 81466386
3-amino-2-bromo-5-chloro-N-[(4-methyl-3-pyridinyl)methyl]benzenesulfonamide
CID 114954404
3-amino-2-bromo-5-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
CID 62957769
5-(aminomethyl)-2,3-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 106018285
3-amino-2-bromo-5-chloro-N-(2H-tetrazol-5-ylmethyl)benzenesulfonamide
CID 62955847
3-amino-2-bromo-5-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide
CID 106369284

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-bromo-5-chloro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-amino-2-bromo-5-chloro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide (CID 62956906) is 3-amino-2-bromo-5-chloro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-2-bromo-5-chloro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-amino-2-bromo-5-chloro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide is Cn1cc(CNS(=O)(=O)c2cc(Cl)cc(N)c2Br)cn1.
What is the InChIKey of 3-amino-2-bromo-5-chloro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
The InChIKey is RUJDEZNXXHOQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClN4O2S/c1-17-6-7(4-15-17)5-16-20(18,19)10-3-8(13)2-9(14)11(10)12/h2-4,6,16H,5,14H2,1H3.
What are the key properties of 3-amino-2-bromo-5-chloro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
3-amino-2-bromo-5-chloro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide has a molecular weight of 379.67 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-bromo-5-chloro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 62956906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).