4-(2-bromoethylamino)-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide

C12H14BrN3O3S — CID 153356564

IUPAC4-(2-bromoethylamino)-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccc(NCCBr)cc2)no1
InChIInChI=1S/C12H14BrN3O3S/c1-9-8-12(15-19-9)16-20(17,18)11-4-2-10(3-5-11)14-7-6-13/h2-5,8,14H,6-7H2,1H3,(H,15,16)
InChIKeySVCAYKSOWXIFHR-UHFFFAOYSA-N
MW360.23 g/mol
LogP2.59
Rot. Bonds6

About 4-(2-bromoethylamino)-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide

4-(2-bromoethylamino)-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide (PubChem CID 153356564) has the molecular formula C12H14BrN3O3S and a molecular weight of 360.23 g/mol. Its IUPAC name is 4-(2-bromoethylamino)-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(2-bromoethylamino)-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
PubChem CID153356564
Molecular FormulaC12H14BrN3O3S
Molecular Weight360.23 g/mol
Exact Mass358.99
IUPAC Name4-(2-bromoethylamino)-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccc(NCCBr)cc2)no1
InChIInChI=1S/C12H14BrN3O3S/c1-9-8-12(15-19-9)16-20(17,18)11-4-2-10(3-5-11)14-7-6-13/h2-5,8,14H,6-7H2,1H3,(H,15,16)
InChIKeySVCAYKSOWXIFHR-UHFFFAOYSA-N
XLogP2.59
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.23
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5-methyl-1,2-oxazol-3-yl)-4-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]methylamino]benzenesulfonamide
CID 149149977
4-(ethylamino)-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 62148521
4-(chloroamino)-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 162345507
4-(methanesulfonamido)-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 2446459
4-bromo-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 670321
CID 57350054
CID 57350054
2,2-dimethyl-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]propanamide
CID 503706
5-tert-butyl-2-methyl-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]benzenesulfonamide
CID 2436322
1-N,4-N-bis[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]benzene-1,4-dicarboxamide
CID 5175832
N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]butanamide
CID 697515
4-fluoro-N-[5-[(5-methyl-1,2-oxazol-3-yl)amino]-2-pyridinyl]benzenesulfonamide
CID 113037737
4-(2,2-difluoroethoxy)-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 75476941

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethylamino)-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide?
The IUPAC name of 4-(2-bromoethylamino)-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide (CID 153356564) is 4-(2-bromoethylamino)-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-(2-bromoethylamino)-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide?
The canonical SMILES for 4-(2-bromoethylamino)-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide is Cc1cc(NS(=O)(=O)c2ccc(NCCBr)cc2)no1.
What is the InChIKey of 4-(2-bromoethylamino)-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide?
The InChIKey is SVCAYKSOWXIFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O3S/c1-9-8-12(15-19-9)16-20(17,18)11-4-2-10(3-5-11)14-7-6-13/h2-5,8,14H,6-7H2,1H3,(H,15,16).
What are the key properties of 4-(2-bromoethylamino)-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide?
4-(2-bromoethylamino)-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide has a molecular weight of 360.23 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethylamino)-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 153356564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).