N-[3-(ethylamino)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide

C13H19N3O4S — CID 43606655

IUPACN-[3-(ethylamino)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
SMILESCCNCCCNS(=O)(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C13H19N3O4S/c1-2-14-6-3-7-15-21(18,19)10-4-5-12-11(8-10)16-13(17)9-20-12/h4-5,8,14-15H,2-3,6-7,9H2,1H3,(H,16,17)
InChIKeyHSRZAEBODSDLEW-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.30
Rot. Bonds7

About N-[3-(ethylamino)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide

N-[3-(ethylamino)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide (PubChem CID 43606655) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is N-[3-(ethylamino)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound NameN-[3-(ethylamino)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
PubChem CID43606655
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC NameN-[3-(ethylamino)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
SMILESCCNCCCNS(=O)(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C13H19N3O4S/c1-2-14-6-3-7-15-21(18,19)10-4-5-12-11(8-10)16-13(17)9-20-12/h4-5,8,14-15H,2-3,6-7,9H2,1H3,(H,16,17)
InChIKeyHSRZAEBODSDLEW-UHFFFAOYSA-N
XLogP0.30
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.30
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-ethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 15943400
N-(3-aminopropyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 43605776
N-[2-(methylamino)ethyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 62658542
N-butyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-sulfonamide
CID 110759072
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
4-methyl-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzenesulfonamide
CID 110789961
N-(3-amino-2,2-difluoropropyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 114383964
N-(4-butylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 16620678
4-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzenesulfonamide
CID 110738462
ethyl N-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]carbamate
CID 18270098

Frequently Asked Questions

What is the IUPAC name of N-[3-(ethylamino)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of N-[3-(ethylamino)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide (CID 43606655) is N-[3-(ethylamino)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for N-[3-(ethylamino)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for N-[3-(ethylamino)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide is CCNCCCNS(=O)(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of N-[3-(ethylamino)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The InChIKey is HSRZAEBODSDLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-2-14-6-3-7-15-21(18,19)10-4-5-12-11(8-10)16-13(17)9-20-12/h4-5,8,14-15H,2-3,6-7,9H2,1H3,(H,16,17).
What are the key properties of N-[3-(ethylamino)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
N-[3-(ethylamino)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide has a molecular weight of 313.38 g/mol, XLogP of 0.30, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(ethylamino)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 43606655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).