2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazine-6-sulfonyl chloride

C13H18ClNO3S — CID 82340378

IUPAC2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazine-6-sulfonyl chloride
SMILESCC(C)N1CC(C)(C)Oc2ccc(S(=O)(=O)Cl)cc21
InChIInChI=1S/C13H18ClNO3S/c1-9(2)15-8-13(3,4)18-12-6-5-10(7-11(12)15)19(14,16)17/h5-7,9H,8H2,1-4H3
InChIKeyVKRVWOXIINAKSM-UHFFFAOYSA-N
MW303.81 g/mol
LogP3.00
Rot. Bonds2

About 2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazine-6-sulfonyl chloride

2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazine-6-sulfonyl chloride (PubChem CID 82340378) has the molecular formula C13H18ClNO3S and a molecular weight of 303.81 g/mol. Its IUPAC name is 2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazine-6-sulfonyl chloride.

Molecular Properties

Compound Name2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazine-6-sulfonyl chloride
PubChem CID82340378
Molecular FormulaC13H18ClNO3S
Molecular Weight303.81 g/mol
Exact Mass303.07
IUPAC Name2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazine-6-sulfonyl chloride
SMILESCC(C)N1CC(C)(C)Oc2ccc(S(=O)(=O)Cl)cc21
InChIInChI=1S/C13H18ClNO3S/c1-9(2)15-8-13(3,4)18-12-6-5-10(7-11(12)15)19(14,16)17/h5-7,9H,8H2,1-4H3
InChIKeyVKRVWOXIINAKSM-UHFFFAOYSA-N
XLogP3.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dimethyl-4-(2-methylpropanoyl)-3H-1,4-benzoxazine-6-sulfonamide
CID 95966784
3-oxo-4-propan-2-yl-1,4-benzoxazine-6-sulfonyl chloride
CID 82025529
1-propan-2-yl-3,4-dihydro-2H-quinoline-7-sulfonyl chloride
CID 84713685
2-(6-tert-butyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)propanoic acid
CID 82142614
2,2-dimethyl-6-methylsulfonyl-4-pyridin-2-yl-3H-1,4-benzoxazine
CID 19934570
2-(2,2-dimethyl-6-propan-2-yl-3H-1,4-benzoxazin-4-yl)propan-1-amine
CID 82142990
2,2,6-trimethyl-4-methylsulfonyl-3H-1,4-benzoxazine
CID 70837538
5,5-dimethyl-3-propan-2-yl-1,3-oxazolidin-2-one;ethane
CID 145346237
2,2-difluoro-1,3-benzodioxole-5-sulfonyl chloride
CID 22500053
4-acetyl-2,3-dihydro-1,4-benzoxazine-6-sulfonyl chloride
CID 25219434
1-(2,2,4-trimethyl-3H-1,4-benzoxazin-6-yl)propan-1-one
CID 82340291
3-oxo-4-propyl-1,4-benzoxazine-6-sulfonyl chloride
CID 82025528

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazine-6-sulfonyl chloride?
The IUPAC name of 2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazine-6-sulfonyl chloride (CID 82340378) is 2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazine-6-sulfonyl chloride.
What is the SMILES notation for 2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazine-6-sulfonyl chloride?
The canonical SMILES for 2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazine-6-sulfonyl chloride is CC(C)N1CC(C)(C)Oc2ccc(S(=O)(=O)Cl)cc21.
What is the InChIKey of 2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazine-6-sulfonyl chloride?
The InChIKey is VKRVWOXIINAKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3S/c1-9(2)15-8-13(3,4)18-12-6-5-10(7-11(12)15)19(14,16)17/h5-7,9H,8H2,1-4H3.
What are the key properties of 2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazine-6-sulfonyl chloride?
2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazine-6-sulfonyl chloride has a molecular weight of 303.81 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazine-6-sulfonyl chloride is sourced from PubChem (CID 82340378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).