N-[5-chloro-2-(3-methyl-2-oxo-1,3-benzoxazole-7-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide

C22H15ClF3N3O5S — CID 126760966

IUPACN-[5-chloro-2-(3-methyl-2-oxo-1,3-benzoxazole-7-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(Cl)cnc2C(=O)c2cccc3c2oc(=O)n3C)cc1C(F)(F)F
InChIInChI=1S/C22H15ClF3N3O5S/c1-11-6-7-13(9-15(11)22(24,25)26)35(32,33)28-16-8-12(23)10-27-18(16)19(30)14-4-3-5-17-20(14)34-21(31)29(17)2/h3-10,28H,1-2H3
InChIKeyCCUYUHXJGVTQGQ-UHFFFAOYSA-N
MW525.89 g/mol
LogP4.54
Rot. Bonds5

About N-[5-chloro-2-(3-methyl-2-oxo-1,3-benzoxazole-7-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide

N-[5-chloro-2-(3-methyl-2-oxo-1,3-benzoxazole-7-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 126760966) has the molecular formula C22H15ClF3N3O5S and a molecular weight of 525.89 g/mol. Its IUPAC name is N-[5-chloro-2-(3-methyl-2-oxo-1,3-benzoxazole-7-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[5-chloro-2-(3-methyl-2-oxo-1,3-benzoxazole-7-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide
PubChem CID126760966
Molecular FormulaC22H15ClF3N3O5S
Molecular Weight525.89 g/mol
Exact Mass525.04
IUPAC NameN-[5-chloro-2-(3-methyl-2-oxo-1,3-benzoxazole-7-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(Cl)cnc2C(=O)c2cccc3c2oc(=O)n3C)cc1C(F)(F)F
InChIInChI=1S/C22H15ClF3N3O5S/c1-11-6-7-13(9-15(11)22(24,25)26)35(32,33)28-16-8-12(23)10-27-18(16)19(30)14-4-3-5-17-20(14)34-21(31)29(17)2/h3-10,28H,1-2H3
InChIKeyCCUYUHXJGVTQGQ-UHFFFAOYSA-N
XLogP4.54
TPSA111.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.89
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(3-methyl-2-oxo-1,3-benzoxazole-7-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[5-chloro-2-(3-methyl-2-oxo-1,3-benzoxazole-7-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide (CID 126760966) is N-[5-chloro-2-(3-methyl-2-oxo-1,3-benzoxazole-7-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[5-chloro-2-(3-methyl-2-oxo-1,3-benzoxazole-7-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[5-chloro-2-(3-methyl-2-oxo-1,3-benzoxazole-7-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cc(Cl)cnc2C(=O)c2cccc3c2oc(=O)n3C)cc1C(F)(F)F.
What is the InChIKey of N-[5-chloro-2-(3-methyl-2-oxo-1,3-benzoxazole-7-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is CCUYUHXJGVTQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N3O5S/c1-11-6-7-13(9-15(11)22(24,25)26)35(32,33)28-16-8-12(23)10-27-18(16)19(30)14-4-3-5-17-20(14)34-21(31)29(17)2/h3-10,28H,1-2H3.
What are the key properties of N-[5-chloro-2-(3-methyl-2-oxo-1,3-benzoxazole-7-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide?
N-[5-chloro-2-(3-methyl-2-oxo-1,3-benzoxazole-7-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 525.89 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(3-methyl-2-oxo-1,3-benzoxazole-7-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 126760966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).