N-(3-bromopropyl)-2-(2-oxo-4-phenyl-3H-1,3-oxazol-5-yl)benzenesulfonamide

C18H17BrN2O4S — CID 18970450

IUPACN-(3-bromopropyl)-2-(2-oxo-4-phenyl-3H-1,3-oxazol-5-yl)benzenesulfonamide
SMILESO=c1[nH]c(-c2ccccc2)c(-c2ccccc2S(=O)(=O)NCCCBr)o1
InChIInChI=1S/C18H17BrN2O4S/c19-11-6-12-20-26(23,24)15-10-5-4-9-14(15)17-16(21-18(22)25-17)13-7-2-1-3-8-13/h1-5,7-10,20H,6,11-12H2,(H,21,22)
InChIKeyZKIOLLZXSOFTLW-UHFFFAOYSA-N
MW437.32 g/mol
LogP3.37
Rot. Bonds7

About N-(3-bromopropyl)-2-(2-oxo-4-phenyl-3H-1,3-oxazol-5-yl)benzenesulfonamide

N-(3-bromopropyl)-2-(2-oxo-4-phenyl-3H-1,3-oxazol-5-yl)benzenesulfonamide (PubChem CID 18970450) has the molecular formula C18H17BrN2O4S and a molecular weight of 437.32 g/mol. Its IUPAC name is N-(3-bromopropyl)-2-(2-oxo-4-phenyl-3H-1,3-oxazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-bromopropyl)-2-(2-oxo-4-phenyl-3H-1,3-oxazol-5-yl)benzenesulfonamide
PubChem CID18970450
Molecular FormulaC18H17BrN2O4S
Molecular Weight437.32 g/mol
Exact Mass436.01
IUPAC NameN-(3-bromopropyl)-2-(2-oxo-4-phenyl-3H-1,3-oxazol-5-yl)benzenesulfonamide
SMILESO=c1[nH]c(-c2ccccc2)c(-c2ccccc2S(=O)(=O)NCCCBr)o1
InChIInChI=1S/C18H17BrN2O4S/c19-11-6-12-20-26(23,24)15-10-5-4-9-14(15)17-16(21-18(22)25-17)13-7-2-1-3-8-13/h1-5,7-10,20H,6,11-12H2,(H,21,22)
InChIKeyZKIOLLZXSOFTLW-UHFFFAOYSA-N
XLogP3.37
TPSA92.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.32
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Phenyl-3-methyl-2-oxo-3H-1,3-oxazol-5-yl)benzensulfonamide
CID 42632610
4-(2-oxo-4-phenyl-3H-1,3-oxazol-5-yl)benzenesulfonamide
CID 44593178
3-bromopropyl 4-(2-oxo-4-phenyl-3H-1,3-oxazol-5-yl)benzenesulfonate
CID 53855026
N-(3-bromopropyl)-4-(2-oxo-4-phenyl-3H-1,3-oxazol-5-yl)benzenesulfonamide
CID 57004141
ethane;N-methylmethanamine;4-(2-oxo-4-phenyl-3H-1,3-oxazol-5-yl)benzenesulfonyl chloride
CID 141825147
4-(2-oxo-4-phenyl-3H-1,3-oxazol-5-yl)benzenesulfonyl chloride
CID 141825148
4,4'-(2-Oxo-2,3-dihydrooxazole-4,5-diyl)dibenzenesulfonamide
CID 4427893
4-[5-[4-(dimethylsulfamoyl)phenyl]-2-oxo-3H-1,3-oxazol-4-yl]-N,N-dimethylbenzenesulfonamide
CID 134126253
benzyl N-[(2-sulfamoylphenyl)methyl]carbamate
CID 165928051

Frequently Asked Questions

What is the IUPAC name of N-(3-bromopropyl)-2-(2-oxo-4-phenyl-3H-1,3-oxazol-5-yl)benzenesulfonamide?
The IUPAC name of N-(3-bromopropyl)-2-(2-oxo-4-phenyl-3H-1,3-oxazol-5-yl)benzenesulfonamide (CID 18970450) is N-(3-bromopropyl)-2-(2-oxo-4-phenyl-3H-1,3-oxazol-5-yl)benzenesulfonamide.
What is the SMILES notation for N-(3-bromopropyl)-2-(2-oxo-4-phenyl-3H-1,3-oxazol-5-yl)benzenesulfonamide?
The canonical SMILES for N-(3-bromopropyl)-2-(2-oxo-4-phenyl-3H-1,3-oxazol-5-yl)benzenesulfonamide is O=c1[nH]c(-c2ccccc2)c(-c2ccccc2S(=O)(=O)NCCCBr)o1.
What is the InChIKey of N-(3-bromopropyl)-2-(2-oxo-4-phenyl-3H-1,3-oxazol-5-yl)benzenesulfonamide?
The InChIKey is ZKIOLLZXSOFTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O4S/c19-11-6-12-20-26(23,24)15-10-5-4-9-14(15)17-16(21-18(22)25-17)13-7-2-1-3-8-13/h1-5,7-10,20H,6,11-12H2,(H,21,22).
What are the key properties of N-(3-bromopropyl)-2-(2-oxo-4-phenyl-3H-1,3-oxazol-5-yl)benzenesulfonamide?
N-(3-bromopropyl)-2-(2-oxo-4-phenyl-3H-1,3-oxazol-5-yl)benzenesulfonamide has a molecular weight of 437.32 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromopropyl)-2-(2-oxo-4-phenyl-3H-1,3-oxazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 18970450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).