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

C21H19ClN2O4S — CID 134130808

IUPAC7-chloro-5-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-benzoxazepine
SMILESO=S(=O)(c1ccc(-c2cnc(C3CC3)o2)cc1)N1CCCOc2ccc(Cl)cc21
InChIInChI=1S/C21H19ClN2O4S/c22-16-6-9-19-18(12-16)24(10-1-11-27-19)29(25,26)17-7-4-14(5-8-17)20-13-23-21(28-20)15-2-3-15/h4-9,12-13,15H,1-3,10-11H2
InChIKeyWTSKKLMJOQOMND-UHFFFAOYSA-N
MW430.91 g/mol
LogP4.85
Rot. Bonds4

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

7-chloro-5-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-benzoxazepine (PubChem CID 134130808) has the molecular formula C21H19ClN2O4S and a molecular weight of 430.91 g/mol. Its IUPAC name is 7-chloro-5-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-benzoxazepine.

Molecular Properties

Compound Name7-chloro-5-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-benzoxazepine
PubChem CID134130808
Molecular FormulaC21H19ClN2O4S
Molecular Weight430.91 g/mol
Exact Mass430.08
IUPAC Name7-chloro-5-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-benzoxazepine
SMILESO=S(=O)(c1ccc(-c2cnc(C3CC3)o2)cc1)N1CCCOc2ccc(Cl)cc21
InChIInChI=1S/C21H19ClN2O4S/c22-16-6-9-19-18(12-16)24(10-1-11-27-19)29(25,26)17-7-4-14(5-8-17)20-13-23-21(28-20)15-2-3-15/h4-9,12-13,15H,1-3,10-11H2
InChIKeyWTSKKLMJOQOMND-UHFFFAOYSA-N
XLogP4.85
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.91
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-benzoxazepine
CID 134153414
5-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-8-nitro-3,4-dihydro-2H-1,5-benzoxazepine
CID 134132311
2-cyclopropyl-5-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-1,3-oxazole
CID 20959069
1-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3,5-dihydro-2H-4,1-benzoxazepine
CID 134143621
4-(2-cyclobutyl-1,3-oxazol-5-yl)benzenesulfonyl chloride
CID 56723881
N-(2-chlorophenyl)-4-(2-cyclopropyl-1,3-oxazol-5-yl)benzenesulfonamide
CID 20959107
2-cyclopropyl-5-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methylphenyl]-1,3-oxazole
CID 20959140
5-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonylphenyl]-2-methyl-1,3-oxazole
CID 20958802
4-(2-cyclopropyl-1,3-oxazol-5-yl)-N-naphthalen-1-ylbenzenesulfonamide
CID 164624850
4-[4-[(6-chloro-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]benzonitrile
CID 87296110
5-[4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidine-2-carbonitrile
CID 67172734
2-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]-5-phenyl-1,3-oxazole
CID 19258827

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-benzoxazepine?
The IUPAC name of 7-chloro-5-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-benzoxazepine (CID 134130808) is 7-chloro-5-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-benzoxazepine.
What is the SMILES notation for 7-chloro-5-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-benzoxazepine?
The canonical SMILES for 7-chloro-5-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-benzoxazepine is O=S(=O)(c1ccc(-c2cnc(C3CC3)o2)cc1)N1CCCOc2ccc(Cl)cc21.
What is the InChIKey of 7-chloro-5-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-benzoxazepine?
The InChIKey is WTSKKLMJOQOMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4S/c22-16-6-9-19-18(12-16)24(10-1-11-27-19)29(25,26)17-7-4-14(5-8-17)20-13-23-21(28-20)15-2-3-15/h4-9,12-13,15H,1-3,10-11H2.
What are the key properties of 7-chloro-5-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-benzoxazepine?
7-chloro-5-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-benzoxazepine has a molecular weight of 430.91 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-benzoxazepine is sourced from PubChem (CID 134130808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).