N-[5-bromo-3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]-2-pyridinyl]-2-chlorobenzenesulfonamide

C21H19BrClN3O4S — CID 23122901

IUPACN-[5-bromo-3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]-2-pyridinyl]-2-chlorobenzenesulfonamide
SMILESCN1CCOc2cc(COc3cc(Br)cnc3NS(=O)(=O)c3ccccc3Cl)ccc21
InChIInChI=1S/C21H19BrClN3O4S/c1-26-8-9-29-18-10-14(6-7-17(18)26)13-30-19-11-15(22)12-24-21(19)25-31(27,28)20-5-3-2-4-16(20)23/h2-7,10-12H,8-9,13H2,1H3,(H,24,25)
InChIKeyUXMNLQKPYAKEHV-UHFFFAOYSA-N
MW524.82 g/mol
LogP4.71
Rot. Bonds6

About N-[5-bromo-3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]-2-pyridinyl]-2-chlorobenzenesulfonamide

N-[5-bromo-3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]-2-pyridinyl]-2-chlorobenzenesulfonamide (PubChem CID 23122901) has the molecular formula C21H19BrClN3O4S and a molecular weight of 524.82 g/mol. Its IUPAC name is N-[5-bromo-3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]-2-pyridinyl]-2-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-bromo-3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]-2-pyridinyl]-2-chlorobenzenesulfonamide
PubChem CID23122901
Molecular FormulaC21H19BrClN3O4S
Molecular Weight524.82 g/mol
Exact Mass523.00
IUPAC NameN-[5-bromo-3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]-2-pyridinyl]-2-chlorobenzenesulfonamide
SMILESCN1CCOc2cc(COc3cc(Br)cnc3NS(=O)(=O)c3ccccc3Cl)ccc21
InChIInChI=1S/C21H19BrClN3O4S/c1-26-8-9-29-18-10-14(6-7-17(18)26)13-30-19-11-15(22)12-24-21(19)25-31(27,28)20-5-3-2-4-16(20)23/h2-7,10-12H,8-9,13H2,1H3,(H,24,25)
InChIKeyUXMNLQKPYAKEHV-UHFFFAOYSA-N
XLogP4.71
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.82
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]-2-pyridinyl]-2-chlorobenzenesulfonamide?
The IUPAC name of N-[5-bromo-3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]-2-pyridinyl]-2-chlorobenzenesulfonamide (CID 23122901) is N-[5-bromo-3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]-2-pyridinyl]-2-chlorobenzenesulfonamide.
What is the SMILES notation for N-[5-bromo-3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]-2-pyridinyl]-2-chlorobenzenesulfonamide?
The canonical SMILES for N-[5-bromo-3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]-2-pyridinyl]-2-chlorobenzenesulfonamide is CN1CCOc2cc(COc3cc(Br)cnc3NS(=O)(=O)c3ccccc3Cl)ccc21.
What is the InChIKey of N-[5-bromo-3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]-2-pyridinyl]-2-chlorobenzenesulfonamide?
The InChIKey is UXMNLQKPYAKEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrClN3O4S/c1-26-8-9-29-18-10-14(6-7-17(18)26)13-30-19-11-15(22)12-24-21(19)25-31(27,28)20-5-3-2-4-16(20)23/h2-7,10-12H,8-9,13H2,1H3,(H,24,25).
What are the key properties of N-[5-bromo-3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]-2-pyridinyl]-2-chlorobenzenesulfonamide?
N-[5-bromo-3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]-2-pyridinyl]-2-chlorobenzenesulfonamide has a molecular weight of 524.82 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]-2-pyridinyl]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 23122901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).