N-(4-chlorophenyl)-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide

C19H15ClN4O5S — CID 53075620

IUPACN-(4-chlorophenyl)-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESO=c1oc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2n1Cc1noc(C2CC2)n1
InChIInChI=1S/C19H15ClN4O5S/c20-12-3-5-13(6-4-12)23-30(26,27)14-7-8-15-16(9-14)28-19(25)24(15)10-17-21-18(29-22-17)11-1-2-11/h3-9,11,23H,1-2,10H2
InChIKeyBOPLGHFGWPYACO-UHFFFAOYSA-N
MW446.87 g/mol
LogP3.36
Rot. Bonds6

About N-(4-chlorophenyl)-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide

N-(4-chlorophenyl)-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide (PubChem CID 53075620) has the molecular formula C19H15ClN4O5S and a molecular weight of 446.87 g/mol. Its IUPAC name is N-(4-chlorophenyl)-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide
PubChem CID53075620
Molecular FormulaC19H15ClN4O5S
Molecular Weight446.87 g/mol
Exact Mass446.05
IUPAC NameN-(4-chlorophenyl)-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESO=c1oc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2n1Cc1noc(C2CC2)n1
InChIInChI=1S/C19H15ClN4O5S/c20-12-3-5-13(6-4-12)23-30(26,27)14-7-8-15-16(9-14)28-19(25)24(15)10-17-21-18(29-22-17)11-1-2-11/h3-9,11,23H,1-2,10H2
InChIKeyBOPLGHFGWPYACO-UHFFFAOYSA-N
XLogP3.36
TPSA120.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.87
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-fluoro-2-methylphenyl)-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 53075738
3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-one
CID 53006821
3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one
CID 53075641
3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-ethylpiperazin-1-yl)sulfonyl-1,3-benzoxazol-2-one
CID 53075674
3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-[(3-methoxyphenyl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 53075729
4-chloro-N-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)phenyl]benzenesulfonamide
CID 50823101
N-(2,6-dimethylphenyl)-3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 53075526
3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2-methylbutan-2-yl)-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 53075582
4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-fluorophenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824729
N-[(4-chlorophenyl)methyl]-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824607
6-(4-cyclohexylpiperazin-1-yl)sulfonyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-benzoxazol-2-one
CID 53075446
3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one
CID 53075538

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of N-(4-chlorophenyl)-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide (CID 53075620) is N-(4-chlorophenyl)-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for N-(4-chlorophenyl)-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for N-(4-chlorophenyl)-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide is O=c1oc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2n1Cc1noc(C2CC2)n1.
What is the InChIKey of N-(4-chlorophenyl)-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide?
The InChIKey is BOPLGHFGWPYACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O5S/c20-12-3-5-13(6-4-12)23-30(26,27)14-7-8-15-16(9-14)28-19(25)24(15)10-17-21-18(29-22-17)11-1-2-11/h3-9,11,23H,1-2,10H2.
What are the key properties of N-(4-chlorophenyl)-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide?
N-(4-chlorophenyl)-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide has a molecular weight of 446.87 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 53075620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).