3-ethyl-6-[[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]sulfonyl]-1,3-benzoxazol-2-one

C22H25N3O5S — CID 99784761

IUPAC3-ethyl-6-[[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]sulfonyl]-1,3-benzoxazol-2-one
SMILESCCn1c(=O)oc2cc(S(=O)(=O)N3CCCN(C(=O)c4cccc(C)c4)CC3)ccc21
InChIInChI=1S/C22H25N3O5S/c1-3-25-19-9-8-18(15-20(19)30-22(25)27)31(28,29)24-11-5-10-23(12-13-24)21(26)17-7-4-6-16(2)14-17/h4,6-9,14-15H,3,5,10-13H2,1-2H3
InChIKeyXYIXBAXHODJDIA-UHFFFAOYSA-N
MW443.53 g/mol
LogP2.46
Rot. Bonds4

About 3-ethyl-6-[[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]sulfonyl]-1,3-benzoxazol-2-one

3-ethyl-6-[[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]sulfonyl]-1,3-benzoxazol-2-one (PubChem CID 99784761) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is 3-ethyl-6-[[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]sulfonyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-ethyl-6-[[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]sulfonyl]-1,3-benzoxazol-2-one
PubChem CID99784761
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Name3-ethyl-6-[[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]sulfonyl]-1,3-benzoxazol-2-one
SMILESCCn1c(=O)oc2cc(S(=O)(=O)N3CCCN(C(=O)c4cccc(C)c4)CC3)ccc21
InChIInChI=1S/C22H25N3O5S/c1-3-25-19-9-8-18(15-20(19)30-22(25)27)31(28,29)24-11-5-10-23(12-13-24)21(26)17-7-4-6-16(2)14-17/h4,6-9,14-15H,3,5,10-13H2,1-2H3
InChIKeyXYIXBAXHODJDIA-UHFFFAOYSA-N
XLogP2.46
TPSA92.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-ethyl-6-[[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]sulfonyl]-1,3-benzoxazol-2-one with MolForge

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Related Compounds

3-ethyl-6-[4-(3-methylbenzoyl)piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one
CID 53121305
6-[4-(3-chlorobenzoyl)piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzoxazol-2-one
CID 53121288
N-[2-[4-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide
CID 53121285
(3-methylphenyl)-[4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 110798274
(3-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]methanone
CID 30808114
3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-one
CID 20879533
6-[4-[2-(3,5-dimethoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzoxazol-2-one
CID 53121323
6-(azepan-1-ylsulfonyl)-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-2-one
CID 19260010
6-[4-[(2R)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzoxazol-2-one
CID 95089748
[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 112823143
ethyl 2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetate
CID 6622485
N-[4-[2-[4-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperazin-1-yl]-2-oxoethyl]phenyl]acetamide
CID 53121281

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-[[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]sulfonyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-ethyl-6-[[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]sulfonyl]-1,3-benzoxazol-2-one (CID 99784761) is 3-ethyl-6-[[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]sulfonyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-ethyl-6-[[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]sulfonyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-ethyl-6-[[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]sulfonyl]-1,3-benzoxazol-2-one is CCn1c(=O)oc2cc(S(=O)(=O)N3CCCN(C(=O)c4cccc(C)c4)CC3)ccc21.
What is the InChIKey of 3-ethyl-6-[[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]sulfonyl]-1,3-benzoxazol-2-one?
The InChIKey is XYIXBAXHODJDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-3-25-19-9-8-18(15-20(19)30-22(25)27)31(28,29)24-11-5-10-23(12-13-24)21(26)17-7-4-6-16(2)14-17/h4,6-9,14-15H,3,5,10-13H2,1-2H3.
What are the key properties of 3-ethyl-6-[[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]sulfonyl]-1,3-benzoxazol-2-one?
3-ethyl-6-[[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]sulfonyl]-1,3-benzoxazol-2-one has a molecular weight of 443.53 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-[[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]sulfonyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 99784761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).