N-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C14H17N3O5S — CID 97009361

IUPACN-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESCc1nnc([C@H](C)NS(=O)(=O)c2ccc3c(c2)OCCCO3)o1
InChIInChI=1S/C14H17N3O5S/c1-9(14-16-15-10(2)22-14)17-23(18,19)11-4-5-12-13(8-11)21-7-3-6-20-12/h4-5,8-9,17H,3,6-7H2,1-2H3/t9-/m0/s1
InChIKeyQTIZGBWPBRFFJS-VIFPVBQESA-N
MW339.37 g/mol
LogP1.58
Rot. Bonds4

About N-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

N-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 97009361) has the molecular formula C14H17N3O5S and a molecular weight of 339.37 g/mol. Its IUPAC name is N-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
PubChem CID97009361
Molecular FormulaC14H17N3O5S
Molecular Weight339.37 g/mol
Exact Mass339.09
IUPAC NameN-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESCc1nnc([C@H](C)NS(=O)(=O)c2ccc3c(c2)OCCCO3)o1
InChIInChI=1S/C14H17N3O5S/c1-9(14-16-15-10(2)22-14)17-23(18,19)11-4-5-12-13(8-11)21-7-3-6-20-12/h4-5,8-9,17H,3,6-7H2,1-2H3/t9-/m0/s1
InChIKeyQTIZGBWPBRFFJS-VIFPVBQESA-N
XLogP1.58
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The IUPAC name of N-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 97009361) is N-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.
What is the SMILES notation for N-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The canonical SMILES for N-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is Cc1nnc([C@H](C)NS(=O)(=O)c2ccc3c(c2)OCCCO3)o1.
What is the InChIKey of N-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The InChIKey is QTIZGBWPBRFFJS-VIFPVBQESA-N. The full InChI is InChI=1S/C14H17N3O5S/c1-9(14-16-15-10(2)22-14)17-23(18,19)11-4-5-12-13(8-11)21-7-3-6-20-12/h4-5,8-9,17H,3,6-7H2,1-2H3/t9-/m0/s1.
What are the key properties of N-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
N-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 339.37 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 97009361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).