3-(butylamino)-2-phenoxy-5-(2H-tetrazol-5-yl)benzenesulfonamide

C17H20N6O3S — CID 58033607

IUPAC3-(butylamino)-2-phenoxy-5-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESCCCCNc1cc(-c2nn[nH]n2)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C17H20N6O3S/c1-2-3-9-19-14-10-12(17-20-22-23-21-17)11-15(27(18,24)25)16(14)26-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H2,18,24,25)(H,20,21,22,23)
InChIKeyOKOCVUHLDNLYIQ-UHFFFAOYSA-N
MW388.45 g/mol
LogP2.52
Rot. Bonds8

About 3-(butylamino)-2-phenoxy-5-(2H-tetrazol-5-yl)benzenesulfonamide

3-(butylamino)-2-phenoxy-5-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 58033607) has the molecular formula C17H20N6O3S and a molecular weight of 388.45 g/mol. Its IUPAC name is 3-(butylamino)-2-phenoxy-5-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(butylamino)-2-phenoxy-5-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID58033607
Molecular FormulaC17H20N6O3S
Molecular Weight388.45 g/mol
Exact Mass388.13
IUPAC Name3-(butylamino)-2-phenoxy-5-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESCCCCNc1cc(-c2nn[nH]n2)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C17H20N6O3S/c1-2-3-9-19-14-10-12(17-20-22-23-21-17)11-15(27(18,24)25)16(14)26-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H2,18,24,25)(H,20,21,22,23)
InChIKeyOKOCVUHLDNLYIQ-UHFFFAOYSA-N
XLogP2.52
TPSA135.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(butylamino)-2-phenoxy-5-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-(butylamino)-2-phenoxy-5-(2H-tetrazol-5-yl)benzenesulfonamide (CID 58033607) is 3-(butylamino)-2-phenoxy-5-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-(butylamino)-2-phenoxy-5-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-(butylamino)-2-phenoxy-5-(2H-tetrazol-5-yl)benzenesulfonamide is CCCCNc1cc(-c2nn[nH]n2)cc(S(N)(=O)=O)c1Oc1ccccc1.
What is the InChIKey of 3-(butylamino)-2-phenoxy-5-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is OKOCVUHLDNLYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O3S/c1-2-3-9-19-14-10-12(17-20-22-23-21-17)11-15(27(18,24)25)16(14)26-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H2,18,24,25)(H,20,21,22,23).
What are the key properties of 3-(butylamino)-2-phenoxy-5-(2H-tetrazol-5-yl)benzenesulfonamide?
3-(butylamino)-2-phenoxy-5-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 388.45 g/mol, XLogP of 2.52, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)-2-phenoxy-5-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 58033607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).