6-(azepan-1-ylsulfonyl)-1-ethyl-3,1-benzoxazine-2,4-dione

C16H20N2O5S — CID 110677110

IUPAC6-(azepan-1-ylsulfonyl)-1-ethyl-3,1-benzoxazine-2,4-dione
SMILESCCn1c(=O)oc(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21
InChIInChI=1S/C16H20N2O5S/c1-2-18-14-8-7-12(11-13(14)15(19)23-16(18)20)24(21,22)17-9-5-3-4-6-10-17/h7-8,11H,2-6,9-10H2,1H3
InChIKeyIZCRQZZHNSADBV-UHFFFAOYSA-N
MW352.41 g/mol
LogP1.54
Rot. Bonds3

About 6-(azepan-1-ylsulfonyl)-1-ethyl-3,1-benzoxazine-2,4-dione

6-(azepan-1-ylsulfonyl)-1-ethyl-3,1-benzoxazine-2,4-dione (PubChem CID 110677110) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is 6-(azepan-1-ylsulfonyl)-1-ethyl-3,1-benzoxazine-2,4-dione.

Molecular Properties

Compound Name6-(azepan-1-ylsulfonyl)-1-ethyl-3,1-benzoxazine-2,4-dione
PubChem CID110677110
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Name6-(azepan-1-ylsulfonyl)-1-ethyl-3,1-benzoxazine-2,4-dione
SMILESCCn1c(=O)oc(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21
InChIInChI=1S/C16H20N2O5S/c1-2-18-14-8-7-12(11-13(14)15(19)23-16(18)20)24(21,22)17-9-5-3-4-6-10-17/h7-8,11H,2-6,9-10H2,1H3
InChIKeyIZCRQZZHNSADBV-UHFFFAOYSA-N
XLogP1.54
TPSA89.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-ethyl-N-methyl-2,4-dioxo-N-phenyl-3,1-benzoxazine-6-sulfonamide
CID 110677114
N-(2,4-dimethylphenyl)-1-ethyl-2,4-dioxo-3,1-benzoxazine-6-sulfonamide
CID 110677116
3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-one
CID 20879533
2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid
CID 3672745
N-benzyl-1-ethyl-N-methyl-2,4-dioxo-3,1-benzoxazine-6-sulfonamide
CID 110677099
3-ethyl-6-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one
CID 110311408
N-[3-(dimethylamino)propyl]-1-ethyl-2,4-dioxo-3,1-benzoxazine-6-sulfonamide
CID 110677089
ethyl 2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetate
CID 6622485
6-(azepan-1-ylsulfonyl)-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-2-one
CID 19260010
3-benzyl-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one
CID 19259718
3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate
CID 7131706
3-ethyl-6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one
CID 110421389

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-ylsulfonyl)-1-ethyl-3,1-benzoxazine-2,4-dione?
The IUPAC name of 6-(azepan-1-ylsulfonyl)-1-ethyl-3,1-benzoxazine-2,4-dione (CID 110677110) is 6-(azepan-1-ylsulfonyl)-1-ethyl-3,1-benzoxazine-2,4-dione.
What is the SMILES notation for 6-(azepan-1-ylsulfonyl)-1-ethyl-3,1-benzoxazine-2,4-dione?
The canonical SMILES for 6-(azepan-1-ylsulfonyl)-1-ethyl-3,1-benzoxazine-2,4-dione is CCn1c(=O)oc(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21.
What is the InChIKey of 6-(azepan-1-ylsulfonyl)-1-ethyl-3,1-benzoxazine-2,4-dione?
The InChIKey is IZCRQZZHNSADBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5S/c1-2-18-14-8-7-12(11-13(14)15(19)23-16(18)20)24(21,22)17-9-5-3-4-6-10-17/h7-8,11H,2-6,9-10H2,1H3.
What are the key properties of 6-(azepan-1-ylsulfonyl)-1-ethyl-3,1-benzoxazine-2,4-dione?
6-(azepan-1-ylsulfonyl)-1-ethyl-3,1-benzoxazine-2,4-dione has a molecular weight of 352.41 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-ylsulfonyl)-1-ethyl-3,1-benzoxazine-2,4-dione is sourced from PubChem (CID 110677110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).