N-butyl-4-(4-chlorophenyl)sulfonyl-2-(2-fluorophenyl)-1,3-oxazol-5-amine

C19H18ClFN2O3S — CID 18826859

IUPACN-butyl-4-(4-chlorophenyl)sulfonyl-2-(2-fluorophenyl)-1,3-oxazol-5-amine
SMILESCCCCNc1oc(-c2ccccc2F)nc1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H18ClFN2O3S/c1-2-3-12-22-18-19(27(24,25)14-10-8-13(20)9-11-14)23-17(26-18)15-6-4-5-7-16(15)21/h4-11,22H,2-3,12H2,1H3
InChIKeyDZCPMBFJOHUYRA-UHFFFAOYSA-N
MW408.88 g/mol
LogP5.18
Rot. Bonds7

About N-butyl-4-(4-chlorophenyl)sulfonyl-2-(2-fluorophenyl)-1,3-oxazol-5-amine

N-butyl-4-(4-chlorophenyl)sulfonyl-2-(2-fluorophenyl)-1,3-oxazol-5-amine (PubChem CID 18826859) has the molecular formula C19H18ClFN2O3S and a molecular weight of 408.88 g/mol. Its IUPAC name is N-butyl-4-(4-chlorophenyl)sulfonyl-2-(2-fluorophenyl)-1,3-oxazol-5-amine.

Molecular Properties

Compound NameN-butyl-4-(4-chlorophenyl)sulfonyl-2-(2-fluorophenyl)-1,3-oxazol-5-amine
PubChem CID18826859
Molecular FormulaC19H18ClFN2O3S
Molecular Weight408.88 g/mol
Exact Mass408.07
IUPAC NameN-butyl-4-(4-chlorophenyl)sulfonyl-2-(2-fluorophenyl)-1,3-oxazol-5-amine
SMILESCCCCNc1oc(-c2ccccc2F)nc1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H18ClFN2O3S/c1-2-3-12-22-18-19(27(24,25)14-10-8-13(20)9-11-14)23-17(26-18)15-6-4-5-7-16(15)21/h4-11,22H,2-3,12H2,1H3
InChIKeyDZCPMBFJOHUYRA-UHFFFAOYSA-N
XLogP5.18
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.88
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-(4-chlorophenyl)sulfonyl-2-(2-fluorophenyl)-1,3-oxazol-5-amine?
The IUPAC name of N-butyl-4-(4-chlorophenyl)sulfonyl-2-(2-fluorophenyl)-1,3-oxazol-5-amine (CID 18826859) is N-butyl-4-(4-chlorophenyl)sulfonyl-2-(2-fluorophenyl)-1,3-oxazol-5-amine.
What is the SMILES notation for N-butyl-4-(4-chlorophenyl)sulfonyl-2-(2-fluorophenyl)-1,3-oxazol-5-amine?
The canonical SMILES for N-butyl-4-(4-chlorophenyl)sulfonyl-2-(2-fluorophenyl)-1,3-oxazol-5-amine is CCCCNc1oc(-c2ccccc2F)nc1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-butyl-4-(4-chlorophenyl)sulfonyl-2-(2-fluorophenyl)-1,3-oxazol-5-amine?
The InChIKey is DZCPMBFJOHUYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN2O3S/c1-2-3-12-22-18-19(27(24,25)14-10-8-13(20)9-11-14)23-17(26-18)15-6-4-5-7-16(15)21/h4-11,22H,2-3,12H2,1H3.
What are the key properties of N-butyl-4-(4-chlorophenyl)sulfonyl-2-(2-fluorophenyl)-1,3-oxazol-5-amine?
N-butyl-4-(4-chlorophenyl)sulfonyl-2-(2-fluorophenyl)-1,3-oxazol-5-amine has a molecular weight of 408.88 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-(4-chlorophenyl)sulfonyl-2-(2-fluorophenyl)-1,3-oxazol-5-amine is sourced from PubChem (CID 18826859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).