6-(azepan-1-ylsulfonyl)-4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one

C28H34N4O7S — CID 46259224

IUPAC6-(azepan-1-ylsulfonyl)-4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESO=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C28H34N4O7S/c33-27(30-13-11-29(12-14-30)17-21-5-7-25-26(15-21)39-20-38-25)18-32-23-16-22(6-8-24(23)37-19-28(32)34)40(35,36)31-9-3-1-2-4-10-31/h5-8,15-16H,1-4,9-14,17-20H2
InChIKeyUNBQRRLDEZJRPK-UHFFFAOYSA-N
MW570.67 g/mol
LogP2.05
Rot. Bonds6

About 6-(azepan-1-ylsulfonyl)-4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one

6-(azepan-1-ylsulfonyl)-4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one (PubChem CID 46259224) has the molecular formula C28H34N4O7S and a molecular weight of 570.67 g/mol. Its IUPAC name is 6-(azepan-1-ylsulfonyl)-4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(azepan-1-ylsulfonyl)-4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
PubChem CID46259224
Molecular FormulaC28H34N4O7S
Molecular Weight570.67 g/mol
Exact Mass570.21
IUPAC Name6-(azepan-1-ylsulfonyl)-4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESO=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C28H34N4O7S/c33-27(30-13-11-29(12-14-30)17-21-5-7-25-26(15-21)39-20-38-25)18-32-23-16-22(6-8-24(23)37-19-28(32)34)40(35,36)31-9-3-1-2-4-10-31/h5-8,15-16H,1-4,9-14,17-20H2
InChIKeyUNBQRRLDEZJRPK-UHFFFAOYSA-N
XLogP2.05
TPSA108.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.67
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-(azepan-1-ylsulfonyl)-4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one with MolForge

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Related Compounds

4-(2-morpholin-4-yl-2-oxoethyl)-6-morpholin-4-ylsulfonyl-1,4-benzoxazin-3-one
CID 20903081
[5-(azepan-1-ylsulfonyl)-2-methylphenyl]-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone
CID 28590360
N-[(4-methylphenyl)methyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)acetamide
CID 20903001
2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 20861558
N,N-diethyl-3-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazine-6-sulfonamide
CID 20861516
6-hydroxy-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 82063360
6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one
CID 92667153
2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-(4-fluorophenyl)acetamide
CID 20903377
1-[5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2-methoxyphenyl]pyrrolidin-2-one
CID 43908177
N,N-diethyl-3-oxo-4-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-1,4-benzoxazine-6-sulfonamide
CID 20861521
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 2315916
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 1131734

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-ylsulfonyl)-4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-(azepan-1-ylsulfonyl)-4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one (CID 46259224) is 6-(azepan-1-ylsulfonyl)-4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(azepan-1-ylsulfonyl)-4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(azepan-1-ylsulfonyl)-4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one is O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 6-(azepan-1-ylsulfonyl)-4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The InChIKey is UNBQRRLDEZJRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O7S/c33-27(30-13-11-29(12-14-30)17-21-5-7-25-26(15-21)39-20-38-25)18-32-23-16-22(6-8-24(23)37-19-28(32)34)40(35,36)31-9-3-1-2-4-10-31/h5-8,15-16H,1-4,9-14,17-20H2.
What are the key properties of 6-(azepan-1-ylsulfonyl)-4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
6-(azepan-1-ylsulfonyl)-4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one has a molecular weight of 570.67 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-ylsulfonyl)-4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 46259224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).