4-acetyl-N-(2-bromophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide

C17H17BrN2O4S — CID 126459642

IUPAC4-acetyl-N-(2-bromophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
SMILESCC(=O)N1CC(C)Oc2cc(S(=O)(=O)Nc3ccccc3Br)ccc21
InChIInChI=1S/C17H17BrN2O4S/c1-11-10-20(12(2)21)16-8-7-13(9-17(16)24-11)25(22,23)19-15-6-4-3-5-14(15)18/h3-9,11,19H,10H2,1-2H3
InChIKeyXJVAXVPUNXZULS-UHFFFAOYSA-N
MW425.30 g/mol
LogP3.38
Rot. Bonds3

About 4-acetyl-N-(2-bromophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide

4-acetyl-N-(2-bromophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (PubChem CID 126459642) has the molecular formula C17H17BrN2O4S and a molecular weight of 425.30 g/mol. Its IUPAC name is 4-acetyl-N-(2-bromophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound Name4-acetyl-N-(2-bromophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
PubChem CID126459642
Molecular FormulaC17H17BrN2O4S
Molecular Weight425.30 g/mol
Exact Mass424.01
IUPAC Name4-acetyl-N-(2-bromophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
SMILESCC(=O)N1CC(C)Oc2cc(S(=O)(=O)Nc3ccccc3Br)ccc21
InChIInChI=1S/C17H17BrN2O4S/c1-11-10-20(12(2)21)16-8-7-13(9-17(16)24-11)25(22,23)19-15-6-4-3-5-14(15)18/h3-9,11,19H,10H2,1-2H3
InChIKeyXJVAXVPUNXZULS-UHFFFAOYSA-N
XLogP3.38
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.30
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(2-bromophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of 4-acetyl-N-(2-bromophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (CID 126459642) is 4-acetyl-N-(2-bromophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for 4-acetyl-N-(2-bromophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for 4-acetyl-N-(2-bromophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is CC(=O)N1CC(C)Oc2cc(S(=O)(=O)Nc3ccccc3Br)ccc21.
What is the InChIKey of 4-acetyl-N-(2-bromophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The InChIKey is XJVAXVPUNXZULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O4S/c1-11-10-20(12(2)21)16-8-7-13(9-17(16)24-11)25(22,23)19-15-6-4-3-5-14(15)18/h3-9,11,19H,10H2,1-2H3.
What are the key properties of 4-acetyl-N-(2-bromophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
4-acetyl-N-(2-bromophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide has a molecular weight of 425.30 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(2-bromophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 126459642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).