7-chloro-4-[5-(3-methyl-1,2-oxazol-5-yl)furan-2-yl]sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine

C17H15ClN2O5S — CID 131915054

IUPAC7-chloro-4-[5-(3-methyl-1,2-oxazol-5-yl)furan-2-yl]sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1cc(-c2ccc(S(=O)(=O)N3CCOc4ccc(Cl)cc4C3)o2)on1
InChIInChI=1S/C17H15ClN2O5S/c1-11-8-16(25-19-11)15-4-5-17(24-15)26(21,22)20-6-7-23-14-3-2-13(18)9-12(14)10-20/h2-5,8-9H,6-7,10H2,1H3
InChIKeyYIQNLAROYAAIFM-UHFFFAOYSA-N
MW394.84 g/mol
LogP3.48
Rot. Bonds3

About 7-chloro-4-[5-(3-methyl-1,2-oxazol-5-yl)furan-2-yl]sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine

7-chloro-4-[5-(3-methyl-1,2-oxazol-5-yl)furan-2-yl]sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 131915054) has the molecular formula C17H15ClN2O5S and a molecular weight of 394.84 g/mol. Its IUPAC name is 7-chloro-4-[5-(3-methyl-1,2-oxazol-5-yl)furan-2-yl]sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-chloro-4-[5-(3-methyl-1,2-oxazol-5-yl)furan-2-yl]sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID131915054
Molecular FormulaC17H15ClN2O5S
Molecular Weight394.84 g/mol
Exact Mass394.04
IUPAC Name7-chloro-4-[5-(3-methyl-1,2-oxazol-5-yl)furan-2-yl]sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1cc(-c2ccc(S(=O)(=O)N3CCOc4ccc(Cl)cc4C3)o2)on1
InChIInChI=1S/C17H15ClN2O5S/c1-11-8-16(25-19-11)15-4-5-17(24-15)26(21,22)20-6-7-23-14-3-2-13(18)9-12(14)10-20/h2-5,8-9H,6-7,10H2,1H3
InChIKeyYIQNLAROYAAIFM-UHFFFAOYSA-N
XLogP3.48
TPSA85.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.84
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-5-[5-(4-methylpiperazin-1-yl)sulfonylfuran-2-yl]-1,2-oxazole
CID 53085838
3-methyl-5-[5-[(2S)-2-methylpiperidin-1-yl]sulfonylfuran-2-yl]-1,2-oxazole
CID 95073599
N-[(4-chlorophenyl)methyl]-5-(3-methyl-1,2-oxazol-5-yl)furan-2-sulfonamide
CID 53085799
(3aS,6aS)-2-methyl-5-[5-(3-methyl-1,2-oxazol-5-yl)furan-2-yl]sulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72915248
4-(3-chloro-2-methylphenyl)sulfonyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine
CID 122162085
N-(3-chloro-4-fluorophenyl)-5-(3-methyl-1,2-oxazol-5-yl)furan-2-sulfonamide
CID 53085849
N-(3-chloro-4-methylphenyl)-5-(3-methyl-1,2-oxazol-5-yl)furan-2-sulfonamide
CID 53085828
1-[4-[[7-[(4-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]phenyl]ethanone
CID 46394400
7-chloro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 91798133
N-[(2S)-butan-2-yl]-5-(3-methyl-1,2-oxazol-5-yl)furan-2-sulfonamide
CID 95073598
7-chloro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 171386237
4-(3,4-dimethylphenyl)sulfonyl-7-[(2-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837657

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-[5-(3-methyl-1,2-oxazol-5-yl)furan-2-yl]sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-chloro-4-[5-(3-methyl-1,2-oxazol-5-yl)furan-2-yl]sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine (CID 131915054) is 7-chloro-4-[5-(3-methyl-1,2-oxazol-5-yl)furan-2-yl]sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 7-chloro-4-[5-(3-methyl-1,2-oxazol-5-yl)furan-2-yl]sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-chloro-4-[5-(3-methyl-1,2-oxazol-5-yl)furan-2-yl]sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine is Cc1cc(-c2ccc(S(=O)(=O)N3CCOc4ccc(Cl)cc4C3)o2)on1.
What is the InChIKey of 7-chloro-4-[5-(3-methyl-1,2-oxazol-5-yl)furan-2-yl]sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is YIQNLAROYAAIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O5S/c1-11-8-16(25-19-11)15-4-5-17(24-15)26(21,22)20-6-7-23-14-3-2-13(18)9-12(14)10-20/h2-5,8-9H,6-7,10H2,1H3.
What are the key properties of 7-chloro-4-[5-(3-methyl-1,2-oxazol-5-yl)furan-2-yl]sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine?
7-chloro-4-[5-(3-methyl-1,2-oxazol-5-yl)furan-2-yl]sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 394.84 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-[5-(3-methyl-1,2-oxazol-5-yl)furan-2-yl]sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 131915054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).