3-[4-(2-oxopyrrolidin-3-yl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide

C17H16N6O3S — CID 118265877

IUPAC3-[4-(2-oxopyrrolidin-3-yl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2ccc(C3CCNC3=O)cc2)c1-c1nn[nH]n1
InChIInChI=1S/C17H16N6O3S/c18-27(25,26)14-3-1-2-12(15(14)16-20-22-23-21-16)10-4-6-11(7-5-10)13-8-9-19-17(13)24/h1-7,13H,8-9H2,(H,19,24)(H2,18,25,26)(H,20,21,22,23)
InChIKeyNNFIJRBTZFSXAG-UHFFFAOYSA-N
MW384.42 g/mol
LogP0.78
Rot. Bonds4

About 3-[4-(2-oxopyrrolidin-3-yl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide

3-[4-(2-oxopyrrolidin-3-yl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 118265877) has the molecular formula C17H16N6O3S and a molecular weight of 384.42 g/mol. Its IUPAC name is 3-[4-(2-oxopyrrolidin-3-yl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-[4-(2-oxopyrrolidin-3-yl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID118265877
Molecular FormulaC17H16N6O3S
Molecular Weight384.42 g/mol
Exact Mass384.10
IUPAC Name3-[4-(2-oxopyrrolidin-3-yl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2ccc(C3CCNC3=O)cc2)c1-c1nn[nH]n1
InChIInChI=1S/C17H16N6O3S/c18-27(25,26)14-3-1-2-12(15(14)16-20-22-23-21-16)10-4-6-11(7-5-10)13-8-9-19-17(13)24/h1-7,13H,8-9H2,(H,19,24)(H2,18,25,26)(H,20,21,22,23)
InChIKeyNNFIJRBTZFSXAG-UHFFFAOYSA-N
XLogP0.78
TPSA143.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-oxopyrrolidin-3-yl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-[4-(2-oxopyrrolidin-3-yl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 118265877) is 3-[4-(2-oxopyrrolidin-3-yl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-[4-(2-oxopyrrolidin-3-yl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-[4-(2-oxopyrrolidin-3-yl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide is NS(=O)(=O)c1cccc(-c2ccc(C3CCNC3=O)cc2)c1-c1nn[nH]n1.
What is the InChIKey of 3-[4-(2-oxopyrrolidin-3-yl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is NNFIJRBTZFSXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O3S/c18-27(25,26)14-3-1-2-12(15(14)16-20-22-23-21-16)10-4-6-11(7-5-10)13-8-9-19-17(13)24/h1-7,13H,8-9H2,(H,19,24)(H2,18,25,26)(H,20,21,22,23).
What are the key properties of 3-[4-(2-oxopyrrolidin-3-yl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
3-[4-(2-oxopyrrolidin-3-yl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 384.42 g/mol, XLogP of 0.78, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-oxopyrrolidin-3-yl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 118265877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).