6-bromo-N-heptan-2-yl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide

C15H21BrN2O4S — CID 42958027

IUPAC6-bromo-N-heptan-2-yl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
SMILESCCCCCC(C)NS(=O)(=O)c1cc2c(cc1Br)NC(=O)CO2
InChIInChI=1S/C15H21BrN2O4S/c1-3-4-5-6-10(2)18-23(20,21)14-8-13-12(7-11(14)16)17-15(19)9-22-13/h7-8,10,18H,3-6,9H2,1-2H3,(H,17,19)
InChIKeyUUMNDOJWCIVASC-UHFFFAOYSA-N
MW405.31 g/mol
LogP3.03
Rot. Bonds7

About 6-bromo-N-heptan-2-yl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide

6-bromo-N-heptan-2-yl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide (PubChem CID 42958027) has the molecular formula C15H21BrN2O4S and a molecular weight of 405.31 g/mol. Its IUPAC name is 6-bromo-N-heptan-2-yl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound Name6-bromo-N-heptan-2-yl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
PubChem CID42958027
Molecular FormulaC15H21BrN2O4S
Molecular Weight405.31 g/mol
Exact Mass404.04
IUPAC Name6-bromo-N-heptan-2-yl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
SMILESCCCCCC(C)NS(=O)(=O)c1cc2c(cc1Br)NC(=O)CO2
InChIInChI=1S/C15H21BrN2O4S/c1-3-4-5-6-10(2)18-23(20,21)14-8-13-12(7-11(14)16)17-15(19)9-22-13/h7-8,10,18H,3-6,9H2,1-2H3,(H,17,19)
InChIKeyUUMNDOJWCIVASC-UHFFFAOYSA-N
XLogP3.03
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.31
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-bromo-N-[2-(methylamino)propyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride
CID 120824627
6-chloro-7-(heptan-2-ylamino)-4H-1,4-benzoxazin-3-one
CID 43692838
6-(octan-2-ylamino)-4H-1,4-benzoxazin-3-one
CID 43129967
N-(4-aminobutyl)-6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride
CID 120583337
6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonyl chloride
CID 42956278
6-bromo-N-[(4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 34030014
6-bromo-N-(4-hydroxybutan-2-yl)-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 83228406
6-bromo-3-oxo-N-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride
CID 119974450
6-bromo-3-oxo-N-pyrrolidin-3-yl-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride
CID 119967195
7-bromo-3-oxo-4H-1,4-benzoxazine-6-sulfonyl fluoride
CID 165459079
6-[(1R)-1-[[butyl(methyl)sulfamoyl]amino]ethyl]-3-oxo-4H-1,4-benzoxazine
CID 34144272
3-bromo-N-heptan-2-yl-5-(hydroxymethyl)-2-methylbenzenesulfonamide
CID 81480451

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-heptan-2-yl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of 6-bromo-N-heptan-2-yl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide (CID 42958027) is 6-bromo-N-heptan-2-yl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for 6-bromo-N-heptan-2-yl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for 6-bromo-N-heptan-2-yl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide is CCCCCC(C)NS(=O)(=O)c1cc2c(cc1Br)NC(=O)CO2.
What is the InChIKey of 6-bromo-N-heptan-2-yl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
The InChIKey is UUMNDOJWCIVASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O4S/c1-3-4-5-6-10(2)18-23(20,21)14-8-13-12(7-11(14)16)17-15(19)9-22-13/h7-8,10,18H,3-6,9H2,1-2H3,(H,17,19).
What are the key properties of 6-bromo-N-heptan-2-yl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
6-bromo-N-heptan-2-yl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide has a molecular weight of 405.31 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-heptan-2-yl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 42958027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).