8-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-5-(cyclopropylmethyl)-3,3-dimethyl-2H-1,5-benzoxazepin-4-one

C26H30ClNO5S — CID 73295517

IUPAC8-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-5-(cyclopropylmethyl)-3,3-dimethyl-2H-1,5-benzoxazepin-4-one
SMILESCC1(C)COc2cc(C3(S(=O)(=O)c4ccc(Cl)cc4)CCOCC3)ccc2N(CC2CC2)C1=O
InChIInChI=1S/C26H30ClNO5S/c1-25(2)17-33-23-15-19(5-10-22(23)28(24(25)29)16-18-3-4-18)26(11-13-32-14-12-26)34(30,31)21-8-6-20(27)7-9-21/h5-10,15,18H,3-4,11-14,16-17H2,1-2H3
InChIKeyFRGVAXQBWRHTEE-UHFFFAOYSA-N
MW504.05 g/mol
LogP4.98
Rot. Bonds5

About 8-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-5-(cyclopropylmethyl)-3,3-dimethyl-2H-1,5-benzoxazepin-4-one

8-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-5-(cyclopropylmethyl)-3,3-dimethyl-2H-1,5-benzoxazepin-4-one (PubChem CID 73295517) has the molecular formula C26H30ClNO5S and a molecular weight of 504.05 g/mol. Its IUPAC name is 8-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-5-(cyclopropylmethyl)-3,3-dimethyl-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name8-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-5-(cyclopropylmethyl)-3,3-dimethyl-2H-1,5-benzoxazepin-4-one
PubChem CID73295517
Molecular FormulaC26H30ClNO5S
Molecular Weight504.05 g/mol
Exact Mass503.15
IUPAC Name8-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-5-(cyclopropylmethyl)-3,3-dimethyl-2H-1,5-benzoxazepin-4-one
SMILESCC1(C)COc2cc(C3(S(=O)(=O)c4ccc(Cl)cc4)CCOCC3)ccc2N(CC2CC2)C1=O
InChIInChI=1S/C26H30ClNO5S/c1-25(2)17-33-23-15-19(5-10-22(23)28(24(25)29)16-18-3-4-18)26(11-13-32-14-12-26)34(30,31)21-8-6-20(27)7-9-21/h5-10,15,18H,3-4,11-14,16-17H2,1-2H3
InChIKeyFRGVAXQBWRHTEE-UHFFFAOYSA-N
XLogP4.98
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.05
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-5-(cyclopropylmethyl)-3,3-dimethyl-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 8-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-5-(cyclopropylmethyl)-3,3-dimethyl-2H-1,5-benzoxazepin-4-one (CID 73295517) is 8-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-5-(cyclopropylmethyl)-3,3-dimethyl-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 8-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-5-(cyclopropylmethyl)-3,3-dimethyl-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 8-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-5-(cyclopropylmethyl)-3,3-dimethyl-2H-1,5-benzoxazepin-4-one is CC1(C)COc2cc(C3(S(=O)(=O)c4ccc(Cl)cc4)CCOCC3)ccc2N(CC2CC2)C1=O.
What is the InChIKey of 8-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-5-(cyclopropylmethyl)-3,3-dimethyl-2H-1,5-benzoxazepin-4-one?
The InChIKey is FRGVAXQBWRHTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClNO5S/c1-25(2)17-33-23-15-19(5-10-22(23)28(24(25)29)16-18-3-4-18)26(11-13-32-14-12-26)34(30,31)21-8-6-20(27)7-9-21/h5-10,15,18H,3-4,11-14,16-17H2,1-2H3.
What are the key properties of 8-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-5-(cyclopropylmethyl)-3,3-dimethyl-2H-1,5-benzoxazepin-4-one?
8-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-5-(cyclopropylmethyl)-3,3-dimethyl-2H-1,5-benzoxazepin-4-one has a molecular weight of 504.05 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-5-(cyclopropylmethyl)-3,3-dimethyl-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 73295517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).