2,2-dimethyl-4-(2-methylpropanoyl)-3H-1,4-benzoxazine-6-sulfonamide

C14H20N2O4S — CID 95966784

IUPAC2,2-dimethyl-4-(2-methylpropanoyl)-3H-1,4-benzoxazine-6-sulfonamide
SMILESCC(C)C(=O)N1CC(C)(C)Oc2ccc(S(N)(=O)=O)cc21
InChIInChI=1S/C14H20N2O4S/c1-9(2)13(17)16-8-14(3,4)20-12-6-5-10(7-11(12)16)21(15,18)19/h5-7,9H,8H2,1-4H3,(H2,15,18,19)
InChIKeyPTGJGYKOVVXZCI-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.49
Rot. Bonds2

About 2,2-dimethyl-4-(2-methylpropanoyl)-3H-1,4-benzoxazine-6-sulfonamide

2,2-dimethyl-4-(2-methylpropanoyl)-3H-1,4-benzoxazine-6-sulfonamide (PubChem CID 95966784) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2,2-dimethyl-4-(2-methylpropanoyl)-3H-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound Name2,2-dimethyl-4-(2-methylpropanoyl)-3H-1,4-benzoxazine-6-sulfonamide
PubChem CID95966784
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name2,2-dimethyl-4-(2-methylpropanoyl)-3H-1,4-benzoxazine-6-sulfonamide
SMILESCC(C)C(=O)N1CC(C)(C)Oc2ccc(S(N)(=O)=O)cc21
InChIInChI=1S/C14H20N2O4S/c1-9(2)13(17)16-8-14(3,4)20-12-6-5-10(7-11(12)16)21(15,18)19/h5-7,9H,8H2,1-4H3,(H2,15,18,19)
InChIKeyPTGJGYKOVVXZCI-UHFFFAOYSA-N
XLogP1.49
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-acetyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-2-aminopropan-1-one
CID 82340631
1-(6-amino-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)prop-2-en-1-one
CID 90462006
2,2-dimethyl-3,4-dihydrochromene-7-sulfonamide
CID 142779358
1-[6-(3-aminopropyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone
CID 82340644
2-(6-tert-butyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)propanoic acid
CID 82142614
2-[(2,2-dimethyl-4-propanoyl-3H-1,4-benzoxazin-6-yl)sulfanyl]acetic acid
CID 95966717
2,2-dimethyl-6-methylsulfonyl-4-pyridin-2-yl-3H-1,4-benzoxazine
CID 19934570
3-fluoro-4-(2-methylpropanoyl)benzenesulfonamide
CID 70968674
2,2,3,3-tetrafluoro-1,4-benzodioxine-6-sulfonamide
CID 124928506
N-(3,5-dimethoxyphenyl)-3,3-dimethyl-1-(2-methylpropanoyl)-2H-indole-5-sulfonamide
CID 53105642
N-(4-methoxyphenyl)-3,3-dimethyl-1-(2-methylpropanoyl)-2H-indole-5-sulfonamide
CID 53105628
N-[4-(diethylamino)-2-methylphenyl]-3,3-dimethyl-1-(2-methylpropanoyl)-2H-indole-5-sulfonamide
CID 53105717

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(2-methylpropanoyl)-3H-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of 2,2-dimethyl-4-(2-methylpropanoyl)-3H-1,4-benzoxazine-6-sulfonamide (CID 95966784) is 2,2-dimethyl-4-(2-methylpropanoyl)-3H-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for 2,2-dimethyl-4-(2-methylpropanoyl)-3H-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for 2,2-dimethyl-4-(2-methylpropanoyl)-3H-1,4-benzoxazine-6-sulfonamide is CC(C)C(=O)N1CC(C)(C)Oc2ccc(S(N)(=O)=O)cc21.
What is the InChIKey of 2,2-dimethyl-4-(2-methylpropanoyl)-3H-1,4-benzoxazine-6-sulfonamide?
The InChIKey is PTGJGYKOVVXZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-9(2)13(17)16-8-14(3,4)20-12-6-5-10(7-11(12)16)21(15,18)19/h5-7,9H,8H2,1-4H3,(H2,15,18,19).
What are the key properties of 2,2-dimethyl-4-(2-methylpropanoyl)-3H-1,4-benzoxazine-6-sulfonamide?
2,2-dimethyl-4-(2-methylpropanoyl)-3H-1,4-benzoxazine-6-sulfonamide has a molecular weight of 312.39 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(2-methylpropanoyl)-3H-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 95966784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).