3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide

C17H21N7O3S — CID 118265876

IUPAC3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESCN(C)CCCOc1ccc(-c2cccc(S(N)(=O)=O)c2-c2nn[nH]n2)cn1
InChIInChI=1S/C17H21N7O3S/c1-24(2)9-4-10-27-15-8-7-12(11-19-15)13-5-3-6-14(28(18,25)26)16(13)17-20-22-23-21-17/h3,5-8,11H,4,9-10H2,1-2H3,(H2,18,25,26)(H,20,21,22,23)
InChIKeyXRBIKZQZSSDDSN-UHFFFAOYSA-N
MW403.47 g/mol
LogP0.91
Rot. Bonds8

About 3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide

3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 118265876) has the molecular formula C17H21N7O3S and a molecular weight of 403.47 g/mol. Its IUPAC name is 3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID118265876
Molecular FormulaC17H21N7O3S
Molecular Weight403.47 g/mol
Exact Mass403.14
IUPAC Name3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESCN(C)CCCOc1ccc(-c2cccc(S(N)(=O)=O)c2-c2nn[nH]n2)cn1
InChIInChI=1S/C17H21N7O3S/c1-24(2)9-4-10-27-15-8-7-12(11-19-15)13-5-3-6-14(28(18,25)26)16(13)17-20-22-23-21-17/h3,5-8,11H,4,9-10H2,1-2H3,(H2,18,25,26)(H,20,21,22,23)
InChIKeyXRBIKZQZSSDDSN-UHFFFAOYSA-N
XLogP0.91
TPSA139.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 118265876) is 3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide is CN(C)CCCOc1ccc(-c2cccc(S(N)(=O)=O)c2-c2nn[nH]n2)cn1.
What is the InChIKey of 3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is XRBIKZQZSSDDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O3S/c1-24(2)9-4-10-27-15-8-7-12(11-19-15)13-5-3-6-14(28(18,25)26)16(13)17-20-22-23-21-17/h3,5-8,11H,4,9-10H2,1-2H3,(H2,18,25,26)(H,20,21,22,23).
What are the key properties of 3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 403.47 g/mol, XLogP of 0.91, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 118265876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).