5-chloro-N-[5-(3-cyanophenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide

C17H11ClN4O4S — CID 100725410

IUPAC5-chloro-N-[5-(3-cyanophenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide
SMILESN#Cc1cccc(-c2nnc(NS(=O)(=O)c3cc(Cl)cc4c3OCC4)o2)c1
InChIInChI=1S/C17H11ClN4O4S/c18-13-7-11-4-5-25-15(11)14(8-13)27(23,24)22-17-21-20-16(26-17)12-3-1-2-10(6-12)9-19/h1-3,6-8H,4-5H2,(H,21,22)
InChIKeyWVPYRBQLWXDQTA-UHFFFAOYSA-N
MW402.82 g/mol
LogP3.00
Rot. Bonds4

About 5-chloro-N-[5-(3-cyanophenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide

5-chloro-N-[5-(3-cyanophenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide (PubChem CID 100725410) has the molecular formula C17H11ClN4O4S and a molecular weight of 402.82 g/mol. Its IUPAC name is 5-chloro-N-[5-(3-cyanophenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[5-(3-cyanophenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide
PubChem CID100725410
Molecular FormulaC17H11ClN4O4S
Molecular Weight402.82 g/mol
Exact Mass402.02
IUPAC Name5-chloro-N-[5-(3-cyanophenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide
SMILESN#Cc1cccc(-c2nnc(NS(=O)(=O)c3cc(Cl)cc4c3OCC4)o2)c1
InChIInChI=1S/C17H11ClN4O4S/c18-13-7-11-4-5-25-15(11)14(8-13)27(23,24)22-17-21-20-16(26-17)12-3-1-2-10(6-12)9-19/h1-3,6-8H,4-5H2,(H,21,22)
InChIKeyWVPYRBQLWXDQTA-UHFFFAOYSA-N
XLogP3.00
TPSA118.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.82
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[5-(3-cyanophenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide?
The IUPAC name of 5-chloro-N-[5-(3-cyanophenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide (CID 100725410) is 5-chloro-N-[5-(3-cyanophenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide.
What is the SMILES notation for 5-chloro-N-[5-(3-cyanophenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide?
The canonical SMILES for 5-chloro-N-[5-(3-cyanophenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide is N#Cc1cccc(-c2nnc(NS(=O)(=O)c3cc(Cl)cc4c3OCC4)o2)c1.
What is the InChIKey of 5-chloro-N-[5-(3-cyanophenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide?
The InChIKey is WVPYRBQLWXDQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN4O4S/c18-13-7-11-4-5-25-15(11)14(8-13)27(23,24)22-17-21-20-16(26-17)12-3-1-2-10(6-12)9-19/h1-3,6-8H,4-5H2,(H,21,22).
What are the key properties of 5-chloro-N-[5-(3-cyanophenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide?
5-chloro-N-[5-(3-cyanophenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide has a molecular weight of 402.82 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[5-(3-cyanophenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide is sourced from PubChem (CID 100725410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).