N-(3-aminopropyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide

C11H15N3O4S — CID 43605776

IUPACN-(3-aminopropyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
SMILESNCCCNS(=O)(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C11H15N3O4S/c12-4-1-5-13-19(16,17)8-2-3-10-9(6-8)14-11(15)7-18-10/h2-3,6,13H,1,4-5,7,12H2,(H,14,15)
InChIKeyUTPFBMZPHPAIPS-UHFFFAOYSA-N
MW285.33 g/mol
LogP-0.36
Rot. Bonds5

About N-(3-aminopropyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide

N-(3-aminopropyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide (PubChem CID 43605776) has the molecular formula C11H15N3O4S and a molecular weight of 285.33 g/mol. Its IUPAC name is N-(3-aminopropyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
PubChem CID43605776
Molecular FormulaC11H15N3O4S
Molecular Weight285.33 g/mol
Exact Mass285.08
IUPAC NameN-(3-aminopropyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
SMILESNCCCNS(=O)(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C11H15N3O4S/c12-4-1-5-13-19(16,17)8-2-3-10-9(6-8)14-11(15)7-18-10/h2-3,6,13H,1,4-5,7,12H2,(H,14,15)
InChIKeyUTPFBMZPHPAIPS-UHFFFAOYSA-N
XLogP-0.36
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(ethylamino)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 43606655
N-[2-(methylamino)ethyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 62658542
N-ethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 15943400
N-(3-amino-2,2-difluoropropyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 114383964
N-(2-aminobutyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 63732434
3-oxo-N-[2-(4-propan-2-ylphenyl)ethyl]-4H-1,4-benzoxazine-6-sulfonamide
CID 17482231
N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 55520811
N-butyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-sulfonamide
CID 110759072
N-(3-aminopropyl)-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 28754114
N-(4-aminobutyl)-6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride
CID 120583337
4-methyl-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzenesulfonamide
CID 110789961
6-(4-aminobutylamino)-4H-1,4-benzoxazin-3-one
CID 115201016

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of N-(3-aminopropyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide (CID 43605776) is N-(3-aminopropyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for N-(3-aminopropyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for N-(3-aminopropyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide is NCCCNS(=O)(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of N-(3-aminopropyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The InChIKey is UTPFBMZPHPAIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S/c12-4-1-5-13-19(16,17)8-2-3-10-9(6-8)14-11(15)7-18-10/h2-3,6,13H,1,4-5,7,12H2,(H,14,15).
What are the key properties of N-(3-aminopropyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
N-(3-aminopropyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide has a molecular weight of 285.33 g/mol, XLogP of -0.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 43605776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).