N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1-benzoxepine-4-sulfonamide

C16H17N3O4S — CID 167944528

IUPACN-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1-benzoxepine-4-sulfonamide
SMILESO=S(=O)(NCc1nc(C2CC2)no1)C1=Cc2ccccc2OCC1
InChIInChI=1S/C16H17N3O4S/c20-24(21,17-10-15-18-16(19-23-15)11-5-6-11)13-7-8-22-14-4-2-1-3-12(14)9-13/h1-4,9,11,17H,5-8,10H2
InChIKeyHDNQYCWKXHSLSL-UHFFFAOYSA-N
MW347.40 g/mol
LogP2.19
Rot. Bonds5

About N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1-benzoxepine-4-sulfonamide

N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1-benzoxepine-4-sulfonamide (PubChem CID 167944528) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1-benzoxepine-4-sulfonamide.

Molecular Properties

Compound NameN-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1-benzoxepine-4-sulfonamide
PubChem CID167944528
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC NameN-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1-benzoxepine-4-sulfonamide
SMILESO=S(=O)(NCc1nc(C2CC2)no1)C1=Cc2ccccc2OCC1
InChIInChI=1S/C16H17N3O4S/c20-24(21,17-10-15-18-16(19-23-15)11-5-6-11)13-7-8-22-14-4-2-1-3-12(14)9-13/h1-4,9,11,17H,5-8,10H2
InChIKeyHDNQYCWKXHSLSL-UHFFFAOYSA-N
XLogP2.19
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1-benzoxepine-4-sulfonamide?
The IUPAC name of N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1-benzoxepine-4-sulfonamide (CID 167944528) is N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1-benzoxepine-4-sulfonamide.
What is the SMILES notation for N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1-benzoxepine-4-sulfonamide?
The canonical SMILES for N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1-benzoxepine-4-sulfonamide is O=S(=O)(NCc1nc(C2CC2)no1)C1=Cc2ccccc2OCC1.
What is the InChIKey of N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1-benzoxepine-4-sulfonamide?
The InChIKey is HDNQYCWKXHSLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c20-24(21,17-10-15-18-16(19-23-15)11-5-6-11)13-7-8-22-14-4-2-1-3-12(14)9-13/h1-4,9,11,17H,5-8,10H2.
What are the key properties of N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1-benzoxepine-4-sulfonamide?
N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1-benzoxepine-4-sulfonamide has a molecular weight of 347.40 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1-benzoxepine-4-sulfonamide is sourced from PubChem (CID 167944528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).