N-[2-(4-ethoxyanilino)-1,3-benzoxazol-6-yl]-2-methylpropane-2-sulfonamide

C19H23N3O4S — CID 57396549

IUPACN-[2-(4-ethoxyanilino)-1,3-benzoxazol-6-yl]-2-methylpropane-2-sulfonamide
SMILESCCOc1ccc(Nc2nc3ccc(NS(=O)(=O)C(C)(C)C)cc3o2)cc1
InChIInChI=1S/C19H23N3O4S/c1-5-25-15-9-6-13(7-10-15)20-18-21-16-11-8-14(12-17(16)26-18)22-27(23,24)19(2,3)4/h6-12,22H,5H2,1-4H3,(H,20,21)
InChIKeyGGHMIQWVKJVQMA-UHFFFAOYSA-N
MW389.48 g/mol
LogP4.51
Rot. Bonds6

About N-[2-(4-ethoxyanilino)-1,3-benzoxazol-6-yl]-2-methylpropane-2-sulfonamide

N-[2-(4-ethoxyanilino)-1,3-benzoxazol-6-yl]-2-methylpropane-2-sulfonamide (PubChem CID 57396549) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is N-[2-(4-ethoxyanilino)-1,3-benzoxazol-6-yl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[2-(4-ethoxyanilino)-1,3-benzoxazol-6-yl]-2-methylpropane-2-sulfonamide
PubChem CID57396549
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC NameN-[2-(4-ethoxyanilino)-1,3-benzoxazol-6-yl]-2-methylpropane-2-sulfonamide
SMILESCCOc1ccc(Nc2nc3ccc(NS(=O)(=O)C(C)(C)C)cc3o2)cc1
InChIInChI=1S/C19H23N3O4S/c1-5-25-15-9-6-13(7-10-15)20-18-21-16-11-8-14(12-17(16)26-18)22-27(23,24)19(2,3)4/h6-12,22H,5H2,1-4H3,(H,20,21)
InChIKeyGGHMIQWVKJVQMA-UHFFFAOYSA-N
XLogP4.51
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethoxyanilino)-1,3-benzoxazol-6-yl]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[2-(4-ethoxyanilino)-1,3-benzoxazol-6-yl]-2-methylpropane-2-sulfonamide (CID 57396549) is N-[2-(4-ethoxyanilino)-1,3-benzoxazol-6-yl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[2-(4-ethoxyanilino)-1,3-benzoxazol-6-yl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[2-(4-ethoxyanilino)-1,3-benzoxazol-6-yl]-2-methylpropane-2-sulfonamide is CCOc1ccc(Nc2nc3ccc(NS(=O)(=O)C(C)(C)C)cc3o2)cc1.
What is the InChIKey of N-[2-(4-ethoxyanilino)-1,3-benzoxazol-6-yl]-2-methylpropane-2-sulfonamide?
The InChIKey is GGHMIQWVKJVQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-5-25-15-9-6-13(7-10-15)20-18-21-16-11-8-14(12-17(16)26-18)22-27(23,24)19(2,3)4/h6-12,22H,5H2,1-4H3,(H,20,21).
What are the key properties of N-[2-(4-ethoxyanilino)-1,3-benzoxazol-6-yl]-2-methylpropane-2-sulfonamide?
N-[2-(4-ethoxyanilino)-1,3-benzoxazol-6-yl]-2-methylpropane-2-sulfonamide has a molecular weight of 389.48 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethoxyanilino)-1,3-benzoxazol-6-yl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 57396549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).