N-(2-aminoethyl)-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide

C12H17N3O4S — CID 82355108

IUPACN-(2-aminoethyl)-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
SMILESCC1(C)Oc2ccc(S(=O)(=O)NCCN)cc2NC1=O
InChIInChI=1S/C12H17N3O4S/c1-12(2)11(16)15-9-7-8(3-4-10(9)19-12)20(17,18)14-6-5-13/h3-4,7,14H,5-6,13H2,1-2H3,(H,15,16)
InChIKeyREKPTRONLXDFJN-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.03
Rot. Bonds4

About N-(2-aminoethyl)-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide

N-(2-aminoethyl)-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide (PubChem CID 82355108) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is N-(2-aminoethyl)-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
PubChem CID82355108
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC NameN-(2-aminoethyl)-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
SMILESCC1(C)Oc2ccc(S(=O)(=O)NCCN)cc2NC1=O
InChIInChI=1S/C12H17N3O4S/c1-12(2)11(16)15-9-7-8(3-4-10(9)19-12)20(17,18)14-6-5-13/h3-4,7,14H,5-6,13H2,1-2H3,(H,15,16)
InChIKeyREKPTRONLXDFJN-UHFFFAOYSA-N
XLogP0.03
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-aminopropyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 43605776
N-(3-aminopropyl)-2,2-diethyl-3,4-dihydro-1,4-benzoxazine-6-sulfonamide
CID 82355130
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
6-(3-aminopropylsulfonyl)-2,2-diethyl-4H-1,4-benzoxazin-3-one
CID 82355083
N-hexyl-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine-6-sulfonamide
CID 82098729
N-(2-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride
CID 119960215
6-(1-aminopropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 82025945
N,2-diethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 82355179
2-ethyl-N-(2-hydroxyethyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 82355158
6-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 46962903
N-[3-(ethylamino)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 43606655

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of N-(2-aminoethyl)-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide (CID 82355108) is N-(2-aminoethyl)-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for N-(2-aminoethyl)-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for N-(2-aminoethyl)-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide is CC1(C)Oc2ccc(S(=O)(=O)NCCN)cc2NC1=O.
What is the InChIKey of N-(2-aminoethyl)-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The InChIKey is REKPTRONLXDFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-12(2)11(16)15-9-7-8(3-4-10(9)19-12)20(17,18)14-6-5-13/h3-4,7,14H,5-6,13H2,1-2H3,(H,15,16).
What are the key properties of N-(2-aminoethyl)-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
N-(2-aminoethyl)-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide has a molecular weight of 299.35 g/mol, XLogP of 0.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 82355108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).