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

C18H17BrN2O4S — CID 57004141

IUPACN-(3-bromopropyl)-4-(2-oxo-4-phenyl-3H-1,3-oxazol-5-yl)benzenesulfonamide
SMILESO=c1[nH]c(-c2ccccc2)c(-c2ccc(S(=O)(=O)NCCCBr)cc2)o1
InChIInChI=1S/C18H17BrN2O4S/c19-11-4-12-20-26(23,24)15-9-7-14(8-10-15)17-16(21-18(22)25-17)13-5-2-1-3-6-13/h1-3,5-10,20H,4,11-12H2,(H,21,22)
InChIKeyNQBVCLDIWBCIDC-UHFFFAOYSA-N
MW437.32 g/mol
LogP3.37
Rot. Bonds7

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

N-(3-bromopropyl)-4-(2-oxo-4-phenyl-3H-1,3-oxazol-5-yl)benzenesulfonamide (PubChem CID 57004141) has the molecular formula C18H17BrN2O4S and a molecular weight of 437.32 g/mol. Its IUPAC name is N-(3-bromopropyl)-4-(2-oxo-4-phenyl-3H-1,3-oxazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-bromopropyl)-4-(2-oxo-4-phenyl-3H-1,3-oxazol-5-yl)benzenesulfonamide
PubChem CID57004141
Molecular FormulaC18H17BrN2O4S
Molecular Weight437.32 g/mol
Exact Mass436.01
IUPAC NameN-(3-bromopropyl)-4-(2-oxo-4-phenyl-3H-1,3-oxazol-5-yl)benzenesulfonamide
SMILESO=c1[nH]c(-c2ccccc2)c(-c2ccc(S(=O)(=O)NCCCBr)cc2)o1
InChIInChI=1S/C18H17BrN2O4S/c19-11-4-12-20-26(23,24)15-9-7-14(8-10-15)17-16(21-18(22)25-17)13-5-2-1-3-6-13/h1-3,5-10,20H,4,11-12H2,(H,21,22)
InChIKeyNQBVCLDIWBCIDC-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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Frequently Asked Questions

What is the IUPAC name of N-(3-bromopropyl)-4-(2-oxo-4-phenyl-3H-1,3-oxazol-5-yl)benzenesulfonamide?
The IUPAC name of N-(3-bromopropyl)-4-(2-oxo-4-phenyl-3H-1,3-oxazol-5-yl)benzenesulfonamide (CID 57004141) is N-(3-bromopropyl)-4-(2-oxo-4-phenyl-3H-1,3-oxazol-5-yl)benzenesulfonamide.
What is the SMILES notation for N-(3-bromopropyl)-4-(2-oxo-4-phenyl-3H-1,3-oxazol-5-yl)benzenesulfonamide?
The canonical SMILES for N-(3-bromopropyl)-4-(2-oxo-4-phenyl-3H-1,3-oxazol-5-yl)benzenesulfonamide is O=c1[nH]c(-c2ccccc2)c(-c2ccc(S(=O)(=O)NCCCBr)cc2)o1.
What is the InChIKey of N-(3-bromopropyl)-4-(2-oxo-4-phenyl-3H-1,3-oxazol-5-yl)benzenesulfonamide?
The InChIKey is NQBVCLDIWBCIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O4S/c19-11-4-12-20-26(23,24)15-9-7-14(8-10-15)17-16(21-18(22)25-17)13-5-2-1-3-6-13/h1-3,5-10,20H,4,11-12H2,(H,21,22).
What are the key properties of N-(3-bromopropyl)-4-(2-oxo-4-phenyl-3H-1,3-oxazol-5-yl)benzenesulfonamide?
N-(3-bromopropyl)-4-(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)-4-(2-oxo-4-phenyl-3H-1,3-oxazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 57004141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).