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

C17H21N2NaO8S3 — CID 23701900

IUPACsodium 4-cyclohexylsulfonyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonate
SMILESNS(=O)(=O)c1cc(S(=O)(=O)[O-])c(NCc2ccco2)cc1S(=O)(=O)C1CCCCC1.[Na+]
InChIInChI=1S/C17H22N2O8S3.Na/c18-29(22,23)17-10-15(30(24,25)26)14(19-11-12-5-4-8-27-12)9-16(17)28(20,21)13-6-2-1-3-7-13;/h4-5,8-10,13,19H,1-3,6-7,11H2,(H2,18,22,23)(H,24,25,26);/q;+1/p-1
InChIKeyHEUDYFIWSVLKIG-UHFFFAOYSA-M
MW500.55 g/mol
LogP-1.45
Rot. Bonds7

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

sodium 4-cyclohexylsulfonyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonate (PubChem CID 23701900) has the molecular formula C17H21N2NaO8S3 and a molecular weight of 500.55 g/mol. Its IUPAC name is sodium 4-cyclohexylsulfonyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonate.

Molecular Properties

Compound Namesodium 4-cyclohexylsulfonyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonate
PubChem CID23701900
Molecular FormulaC17H21N2NaO8S3
Molecular Weight500.55 g/mol
Exact Mass500.04
IUPAC Namesodium 4-cyclohexylsulfonyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonate
SMILESNS(=O)(=O)c1cc(S(=O)(=O)[O-])c(NCc2ccco2)cc1S(=O)(=O)C1CCCCC1.[Na+]
InChIInChI=1S/C17H22N2O8S3.Na/c18-29(22,23)17-10-15(30(24,25)26)14(19-11-12-5-4-8-27-12)9-16(17)28(20,21)13-6-2-1-3-7-13;/h4-5,8-10,13,19H,1-3,6-7,11H2,(H2,18,22,23)(H,24,25,26);/q;+1/p-1
InChIKeyHEUDYFIWSVLKIG-UHFFFAOYSA-M
XLogP-1.45
TPSA176.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 5-1.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-cyclohexylsulfonyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonate?
The IUPAC name of sodium 4-cyclohexylsulfonyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonate (CID 23701900) is sodium 4-cyclohexylsulfonyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonate.
What is the SMILES notation for sodium 4-cyclohexylsulfonyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonate?
The canonical SMILES for sodium 4-cyclohexylsulfonyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonate is NS(=O)(=O)c1cc(S(=O)(=O)[O-])c(NCc2ccco2)cc1S(=O)(=O)C1CCCCC1.[Na+].
What is the InChIKey of sodium 4-cyclohexylsulfonyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonate?
The InChIKey is HEUDYFIWSVLKIG-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H22N2O8S3.Na/c18-29(22,23)17-10-15(30(24,25)26)14(19-11-12-5-4-8-27-12)9-16(17)28(20,21)13-6-2-1-3-7-13;/h4-5,8-10,13,19H,1-3,6-7,11H2,(H2,18,22,23)(H,24,25,26);/q;+1/p-1.
What are the key properties of sodium 4-cyclohexylsulfonyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonate?
sodium 4-cyclohexylsulfonyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonate has a molecular weight of 500.55 g/mol, XLogP of -1.45, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-cyclohexylsulfonyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonate is sourced from PubChem (CID 23701900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).