N-(3-oxobutyl)-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide

C12H16N2O4S — CID 82354989

IUPACN-(3-oxobutyl)-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide
SMILESCC(=O)CCNS(=O)(=O)c1ccc2c(c1)NCCO2
InChIInChI=1S/C12H16N2O4S/c1-9(15)4-5-14-19(16,17)10-2-3-12-11(8-10)13-6-7-18-12/h2-3,8,13-14H,4-7H2,1H3
InChIKeyRMQKIVPIXCFMSY-UHFFFAOYSA-N
MW284.34 g/mol
LogP0.75
Rot. Bonds5

About N-(3-oxobutyl)-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide

N-(3-oxobutyl)-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide (PubChem CID 82354989) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is N-(3-oxobutyl)-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound NameN-(3-oxobutyl)-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide
PubChem CID82354989
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC NameN-(3-oxobutyl)-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide
SMILESCC(=O)CCNS(=O)(=O)c1ccc2c(c1)NCCO2
InChIInChI=1S/C12H16N2O4S/c1-9(15)4-5-14-19(16,17)10-2-3-12-11(8-10)13-6-7-18-12/h2-3,8,13-14H,4-7H2,1H3
InChIKeyRMQKIVPIXCFMSY-UHFFFAOYSA-N
XLogP0.75
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(benzenesulfonyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 58641530
N-butyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-sulfonamide
CID 110759072
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methyl-N-piperidin-4-ylpropanamide
CID 119442101
N-(3-methylbutyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-sulfonamide
CID 110759104
N-(2-hydroxyethyl)-4-propanoyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 95966536
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylacetamide
CID 9302237
N-[2-(ethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride
CID 119973711
2-ethyl-N-(2-hydroxyethyl)-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide
CID 82355156
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)ethyl]-N-propylacetamide
CID 113051933
N-[2-(methylamino)ethyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 62658542
N-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 119577531
N-[2-(2-methylprop-2-enoxy)ethyl]-1,2,3,4-tetrahydroquinoline-7-sulfonamide
CID 114468987

Frequently Asked Questions

What is the IUPAC name of N-(3-oxobutyl)-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of N-(3-oxobutyl)-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide (CID 82354989) is N-(3-oxobutyl)-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for N-(3-oxobutyl)-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for N-(3-oxobutyl)-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide is CC(=O)CCNS(=O)(=O)c1ccc2c(c1)NCCO2.
What is the InChIKey of N-(3-oxobutyl)-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide?
The InChIKey is RMQKIVPIXCFMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-9(15)4-5-14-19(16,17)10-2-3-12-11(8-10)13-6-7-18-12/h2-3,8,13-14H,4-7H2,1H3.
What are the key properties of N-(3-oxobutyl)-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide?
N-(3-oxobutyl)-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide has a molecular weight of 284.34 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-oxobutyl)-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 82354989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).