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

C12H13BrClN3O3S — CID 106369284

IUPAC3-amino-2-bromo-5-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide
SMILESCc1nc(CNS(=O)(=O)c2cc(Cl)cc(N)c2Br)oc1C
InChIInChI=1S/C12H13BrClN3O3S/c1-6-7(2)20-11(17-6)5-16-21(18,19)10-4-8(14)3-9(15)12(10)13/h3-4,16H,5,15H2,1-2H3
InChIKeyNWWKZKCMXYXMDJ-UHFFFAOYSA-N
MW394.68 g/mol
LogP2.77
Rot. Bonds4

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

3-amino-2-bromo-5-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide (PubChem CID 106369284) has the molecular formula C12H13BrClN3O3S and a molecular weight of 394.68 g/mol. Its IUPAC name is 3-amino-2-bromo-5-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-2-bromo-5-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide
PubChem CID106369284
Molecular FormulaC12H13BrClN3O3S
Molecular Weight394.68 g/mol
Exact Mass392.95
IUPAC Name3-amino-2-bromo-5-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide
SMILESCc1nc(CNS(=O)(=O)c2cc(Cl)cc(N)c2Br)oc1C
InChIInChI=1S/C12H13BrClN3O3S/c1-6-7(2)20-11(17-6)5-16-21(18,19)10-4-8(14)3-9(15)12(10)13/h3-4,16H,5,15H2,1-2H3
InChIKeyNWWKZKCMXYXMDJ-UHFFFAOYSA-N
XLogP2.77
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.68
LogP ≤ 52.77
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

3-amino-2-bromo-5-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
CID 62957769
3-amino-2-bromo-5-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 62956542
2-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzenesulfonamide
CID 106369275
4-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylbenzenesulfonamide
CID 106369295
5-(aminomethyl)-2-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]thiophene-3-sulfonamide
CID 106378250
3-amino-2-bromo-5-chloro-N',N'-dimethylbenzenesulfonohydrazide
CID 83012272
5-(aminomethyl)-2-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide
CID 106378308
3-amino-2-bromo-5-chloro-N-[(4-methyl-3-pyridinyl)methyl]benzenesulfonamide
CID 114954404
3-amino-2-bromo-5-chloro-N-(2H-tetrazol-5-ylmethyl)benzenesulfonamide
CID 62955847
3-amino-2-bromo-5-chloro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 62956906
2-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(hydroxymethyl)benzenesulfonamide
CID 106377965
3-amino-2-bromo-5-chloro-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 62955823

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-bromo-5-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-amino-2-bromo-5-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide (CID 106369284) is 3-amino-2-bromo-5-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-2-bromo-5-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-amino-2-bromo-5-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide is Cc1nc(CNS(=O)(=O)c2cc(Cl)cc(N)c2Br)oc1C.
What is the InChIKey of 3-amino-2-bromo-5-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide?
The InChIKey is NWWKZKCMXYXMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN3O3S/c1-6-7(2)20-11(17-6)5-16-21(18,19)10-4-8(14)3-9(15)12(10)13/h3-4,16H,5,15H2,1-2H3.
What are the key properties of 3-amino-2-bromo-5-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide?
3-amino-2-bromo-5-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide has a molecular weight of 394.68 g/mol, XLogP of 2.77, 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-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 106369284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).