sodium 4-cyclohexylsulfinyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonate

C17H21N2NaO7S3 — CID 23683972

IUPACsodium 4-cyclohexylsulfinyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonate
SMILESNS(=O)(=O)c1cc(S(=O)(=O)[O-])c(NCc2ccco2)cc1S(=O)C1CCCCC1.[Na+]
InChIInChI=1S/C17H22N2O7S3.Na/c18-28(21,22)17-10-16(29(23,24)25)14(19-11-12-5-4-8-26-12)9-15(17)27(20)13-6-2-1-3-7-13;/h4-5,8-10,13,19H,1-3,6-7,11H2,(H2,18,21,22)(H,23,24,25);/q;+1/p-1
InChIKeyPJEDUAHPHIJBSB-UHFFFAOYSA-M
MW484.55 g/mol
LogP-1.11
Rot. Bonds7

About sodium 4-cyclohexylsulfinyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonate

sodium 4-cyclohexylsulfinyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonate (PubChem CID 23683972) has the molecular formula C17H21N2NaO7S3 and a molecular weight of 484.55 g/mol. Its IUPAC name is sodium 4-cyclohexylsulfinyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonate.

Molecular Properties

Compound Namesodium 4-cyclohexylsulfinyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonate
PubChem CID23683972
Molecular FormulaC17H21N2NaO7S3
Molecular Weight484.55 g/mol
Exact Mass484.04
IUPAC Namesodium 4-cyclohexylsulfinyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonate
SMILESNS(=O)(=O)c1cc(S(=O)(=O)[O-])c(NCc2ccco2)cc1S(=O)C1CCCCC1.[Na+]
InChIInChI=1S/C17H22N2O7S3.Na/c18-28(21,22)17-10-16(29(23,24)25)14(19-11-12-5-4-8-26-12)9-15(17)27(20)13-6-2-1-3-7-13;/h4-5,8-10,13,19H,1-3,6-7,11H2,(H2,18,21,22)(H,23,24,25);/q;+1/p-1
InChIKeyPJEDUAHPHIJBSB-UHFFFAOYSA-M
XLogP-1.11
TPSA159.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 5-1.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 4-cyclohexylsulfinyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonate?
The IUPAC name of sodium 4-cyclohexylsulfinyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonate (CID 23683972) is sodium 4-cyclohexylsulfinyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonate.
What is the SMILES notation for sodium 4-cyclohexylsulfinyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonate?
The canonical SMILES for sodium 4-cyclohexylsulfinyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonate is NS(=O)(=O)c1cc(S(=O)(=O)[O-])c(NCc2ccco2)cc1S(=O)C1CCCCC1.[Na+].
What is the InChIKey of sodium 4-cyclohexylsulfinyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonate?
The InChIKey is PJEDUAHPHIJBSB-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H22N2O7S3.Na/c18-28(21,22)17-10-16(29(23,24)25)14(19-11-12-5-4-8-26-12)9-15(17)27(20)13-6-2-1-3-7-13;/h4-5,8-10,13,19H,1-3,6-7,11H2,(H2,18,21,22)(H,23,24,25);/q;+1/p-1.
What are the key properties of sodium 4-cyclohexylsulfinyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonate?
sodium 4-cyclohexylsulfinyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonate has a molecular weight of 484.55 g/mol, XLogP of -1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-cyclohexylsulfinyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonate is sourced from PubChem (CID 23683972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).