3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-cycloheptylpropanamide

C16H21N3O4S — CID 3235696

IUPAC3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-cycloheptylpropanamide
SMILESO=C(CCS(=O)(=O)c1cccc2nonc12)NC1CCCCCC1
InChIInChI=1S/C16H21N3O4S/c20-15(17-12-6-3-1-2-4-7-12)10-11-24(21,22)14-9-5-8-13-16(14)19-23-18-13/h5,8-9,12H,1-4,6-7,10-11H2,(H,17,20)
InChIKeyBXJYBRZKIOAVOS-UHFFFAOYSA-N
MW351.43 g/mol
LogP2.23
Rot. Bonds5

About 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-cycloheptylpropanamide

3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-cycloheptylpropanamide (PubChem CID 3235696) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-cycloheptylpropanamide.

Molecular Properties

Compound Name3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-cycloheptylpropanamide
PubChem CID3235696
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Name3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-cycloheptylpropanamide
SMILESO=C(CCS(=O)(=O)c1cccc2nonc12)NC1CCCCCC1
InChIInChI=1S/C16H21N3O4S/c20-15(17-12-6-3-1-2-4-7-12)10-11-24(21,22)14-9-5-8-13-16(14)19-23-18-13/h5,8-9,12H,1-4,6-7,10-11H2,(H,17,20)
InChIKeyBXJYBRZKIOAVOS-UHFFFAOYSA-N
XLogP2.23
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N,N-diethylpropanamide
CID 3492611
4-{[3-(2-Methylpiperidin-1-yl)-3-oxopropyl]sulfonyl}-2,1,3-benzoxadiazole
CID 4983333
3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-[2-(2-chlorophenyl)ethyl]propanamide
CID 3235669
3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(2-methylcyclohexyl)propanamide
CID 3239137
4-({3-[4-(4-Fluorophenyl)piperazin-1-yl]-3-oxopropyl}sulfonyl)-2,1,3-benzoxadiazole
CID 3242455
3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(2-phenylethyl)propanamide
CID 3245284
3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclohexylpropanamide
CID 4448276
3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cycloheptylpropanamide
CID 4458359
3-(2,1,3-Benzoxadiazole-4-sulfonyl)-N-(2-methylphenyl)propanamide
CID 4649833
3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-isopropylpropanamide
CID 5225705
3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(4-chlorobenzyl)propanamide
CID 6621103
3-(2,1,3-Benzoxadiazole-4-sulfonyl)-N-(2,6-difluorophenyl)propanamide
CID 15987855

Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-cycloheptylpropanamide?
The IUPAC name of 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-cycloheptylpropanamide (CID 3235696) is 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-cycloheptylpropanamide.
What is the SMILES notation for 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-cycloheptylpropanamide?
The canonical SMILES for 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-cycloheptylpropanamide is O=C(CCS(=O)(=O)c1cccc2nonc12)NC1CCCCCC1.
What is the InChIKey of 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-cycloheptylpropanamide?
The InChIKey is BXJYBRZKIOAVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c20-15(17-12-6-3-1-2-4-7-12)10-11-24(21,22)14-9-5-8-13-16(14)19-23-18-13/h5,8-9,12H,1-4,6-7,10-11H2,(H,17,20).
What are the key properties of 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-cycloheptylpropanamide?
3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-cycloheptylpropanamide has a molecular weight of 351.43 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-cycloheptylpropanamide is sourced from PubChem (CID 3235696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).