4-acetyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide

C15H16N2O4S2 — CID 22519424

IUPAC4-acetyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
SMILESCC(=O)N1CCOc2ccc(S(=O)(=O)NCc3cccs3)cc21
InChIInChI=1S/C15H16N2O4S2/c1-11(18)17-6-7-21-15-5-4-13(9-14(15)17)23(19,20)16-10-12-3-2-8-22-12/h2-5,8-9,16H,6-7,10H2,1H3
InChIKeyKASPOTVHJDKZEA-UHFFFAOYSA-N
MW352.44 g/mol
LogP1.97
Rot. Bonds4

About 4-acetyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide

4-acetyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide (PubChem CID 22519424) has the molecular formula C15H16N2O4S2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 4-acetyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound Name4-acetyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
PubChem CID22519424
Molecular FormulaC15H16N2O4S2
Molecular Weight352.44 g/mol
Exact Mass352.06
IUPAC Name4-acetyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
SMILESCC(=O)N1CCOc2ccc(S(=O)(=O)NCc3cccs3)cc21
InChIInChI=1S/C15H16N2O4S2/c1-11(18)17-6-7-21-15-5-4-13(9-14(15)17)23(19,20)16-10-12-3-2-8-22-12/h2-5,8-9,16H,6-7,10H2,1H3
InChIKeyKASPOTVHJDKZEA-UHFFFAOYSA-N
XLogP1.97
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-acetyl-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 17400424
4-acetyl-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 22519367
4-acetyl-2,3-dihydro-1,4-benzoxazine-6-sulfonyl chloride
CID 25219434
N-[3-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]phenyl]acetamide
CID 110650548
4-acetyl-N-(2-ethyl-6-methylphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 22519411
4-[[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]methyl]-N-propylcyclohexane-1-carboxamide
CID 20902855
4-acetyl-N-(4-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 22519416
4-acetyl-N-(3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 22519354
4-acetyl-N-(3-chloro-2-methylphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 22519383
N-(2-hydroxyethyl)-4-propanoyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 95966536
4-acetyl-N-[3,5-bis(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 22519421
2-methyl-5-(thiophen-2-ylmethylsulfamoyl)benzoic acid
CID 2447471

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of 4-acetyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide (CID 22519424) is 4-acetyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for 4-acetyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for 4-acetyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide is CC(=O)N1CCOc2ccc(S(=O)(=O)NCc3cccs3)cc21.
What is the InChIKey of 4-acetyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
The InChIKey is KASPOTVHJDKZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S2/c1-11(18)17-6-7-21-15-5-4-13(9-14(15)17)23(19,20)16-10-12-3-2-8-22-12/h2-5,8-9,16H,6-7,10H2,1H3.
What are the key properties of 4-acetyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
4-acetyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide has a molecular weight of 352.44 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 22519424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).