N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)-N-sulfanylmethanesulfonamide

C11H14N2O4S2 — CID 135247492

IUPACN-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)-N-sulfanylmethanesulfonamide
SMILESCC1(C)Oc2cc(N(S)S(C)(=O)=O)ccc2NC1=O
InChIInChI=1S/C11H14N2O4S2/c1-11(2)10(14)12-8-5-4-7(6-9(8)17-11)13(18)19(3,15)16/h4-6,18H,1-3H3,(H,12,14)
InChIKeyXOJSQZIUOWACNX-UHFFFAOYSA-N
MW302.38 g/mol
LogP1.41
Rot. Bonds2

About N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)-N-sulfanylmethanesulfonamide

N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)-N-sulfanylmethanesulfonamide (PubChem CID 135247492) has the molecular formula C11H14N2O4S2 and a molecular weight of 302.38 g/mol. Its IUPAC name is N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)-N-sulfanylmethanesulfonamide.

Molecular Properties

Compound NameN-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)-N-sulfanylmethanesulfonamide
PubChem CID135247492
Molecular FormulaC11H14N2O4S2
Molecular Weight302.38 g/mol
Exact Mass302.04
IUPAC NameN-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)-N-sulfanylmethanesulfonamide
SMILESCC1(C)Oc2cc(N(S)S(C)(=O)=O)ccc2NC1=O
InChIInChI=1S/C11H14N2O4S2/c1-11(2)10(14)12-8-5-4-7(6-9(8)17-11)13(18)19(3,15)16/h4-6,18H,1-3H3,(H,12,14)
InChIKeyXOJSQZIUOWACNX-UHFFFAOYSA-N
XLogP1.41
TPSA75.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)-N-sulfanylmethanesulfonamide?
The IUPAC name of N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)-N-sulfanylmethanesulfonamide (CID 135247492) is N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)-N-sulfanylmethanesulfonamide.
What is the SMILES notation for N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)-N-sulfanylmethanesulfonamide?
The canonical SMILES for N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)-N-sulfanylmethanesulfonamide is CC1(C)Oc2cc(N(S)S(C)(=O)=O)ccc2NC1=O.
What is the InChIKey of N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)-N-sulfanylmethanesulfonamide?
The InChIKey is XOJSQZIUOWACNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S2/c1-11(2)10(14)12-8-5-4-7(6-9(8)17-11)13(18)19(3,15)16/h4-6,18H,1-3H3,(H,12,14).
What are the key properties of N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)-N-sulfanylmethanesulfonamide?
N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)-N-sulfanylmethanesulfonamide has a molecular weight of 302.38 g/mol, XLogP of 1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)-N-sulfanylmethanesulfonamide is sourced from PubChem (CID 135247492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).