O-amino 3-(butylamino)-4-phenoxy-5-sulfamoylbenzenecarbothioate

C17H21N3O4S2 — CID 163692324

IUPACO-amino 3-(butylamino)-4-phenoxy-5-sulfamoylbenzenecarbothioate
SMILESCCCCNc1cc(C(=S)ON)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C17H21N3O4S2/c1-2-3-9-20-14-10-12(17(25)24-18)11-15(26(19,21)22)16(14)23-13-7-5-4-6-8-13/h4-8,10-11,20H,2-3,9,18H2,1H3,(H2,19,21,22)
InChIKeyMERMAZBDVHIYNB-UHFFFAOYSA-N
MW395.51 g/mol
LogP2.90
Rot. Bonds8

About O-amino 3-(butylamino)-4-phenoxy-5-sulfamoylbenzenecarbothioate

O-amino 3-(butylamino)-4-phenoxy-5-sulfamoylbenzenecarbothioate (PubChem CID 163692324) has the molecular formula C17H21N3O4S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is O-amino 3-(butylamino)-4-phenoxy-5-sulfamoylbenzenecarbothioate.

Molecular Properties

Compound NameO-amino 3-(butylamino)-4-phenoxy-5-sulfamoylbenzenecarbothioate
PubChem CID163692324
Molecular FormulaC17H21N3O4S2
Molecular Weight395.51 g/mol
Exact Mass395.10
IUPAC NameO-amino 3-(butylamino)-4-phenoxy-5-sulfamoylbenzenecarbothioate
SMILESCCCCNc1cc(C(=S)ON)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C17H21N3O4S2/c1-2-3-9-20-14-10-12(17(25)24-18)11-15(26(19,21)22)16(14)23-13-7-5-4-6-8-13/h4-8,10-11,20H,2-3,9,18H2,1H3,(H2,19,21,22)
InChIKeyMERMAZBDVHIYNB-UHFFFAOYSA-N
XLogP2.90
TPSA116.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-amino 3-(butylamino)-4-phenoxy-5-sulfamoylbenzenecarbothioate?
The IUPAC name of O-amino 3-(butylamino)-4-phenoxy-5-sulfamoylbenzenecarbothioate (CID 163692324) is O-amino 3-(butylamino)-4-phenoxy-5-sulfamoylbenzenecarbothioate.
What is the SMILES notation for O-amino 3-(butylamino)-4-phenoxy-5-sulfamoylbenzenecarbothioate?
The canonical SMILES for O-amino 3-(butylamino)-4-phenoxy-5-sulfamoylbenzenecarbothioate is CCCCNc1cc(C(=S)ON)cc(S(N)(=O)=O)c1Oc1ccccc1.
What is the InChIKey of O-amino 3-(butylamino)-4-phenoxy-5-sulfamoylbenzenecarbothioate?
The InChIKey is MERMAZBDVHIYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S2/c1-2-3-9-20-14-10-12(17(25)24-18)11-15(26(19,21)22)16(14)23-13-7-5-4-6-8-13/h4-8,10-11,20H,2-3,9,18H2,1H3,(H2,19,21,22).
What are the key properties of O-amino 3-(butylamino)-4-phenoxy-5-sulfamoylbenzenecarbothioate?
O-amino 3-(butylamino)-4-phenoxy-5-sulfamoylbenzenecarbothioate has a molecular weight of 395.51 g/mol, XLogP of 2.90, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-amino 3-(butylamino)-4-phenoxy-5-sulfamoylbenzenecarbothioate is sourced from PubChem (CID 163692324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).