sodium 2-(benzylamino)-4-cyclohexylsulfonyl-5-sulfamoylbenzenesulfonate

C19H23N2NaO7S3 — CID 23701901

IUPACsodium 2-(benzylamino)-4-cyclohexylsulfonyl-5-sulfamoylbenzenesulfonate
SMILESNS(=O)(=O)c1cc(S(=O)(=O)[O-])c(NCc2ccccc2)cc1S(=O)(=O)C1CCCCC1.[Na+]
InChIInChI=1S/C19H24N2O7S3.Na/c20-30(24,25)19-12-17(31(26,27)28)16(21-13-14-7-3-1-4-8-14)11-18(19)29(22,23)15-9-5-2-6-10-15;/h1,3-4,7-8,11-12,15,21H,2,5-6,9-10,13H2,(H2,20,24,25)(H,26,27,28);/q;+1/p-1
InChIKeySXQPAAVXJQADHV-UHFFFAOYSA-M
MW510.59 g/mol
LogP-1.04
Rot. Bonds7

About sodium 2-(benzylamino)-4-cyclohexylsulfonyl-5-sulfamoylbenzenesulfonate

sodium 2-(benzylamino)-4-cyclohexylsulfonyl-5-sulfamoylbenzenesulfonate (PubChem CID 23701901) has the molecular formula C19H23N2NaO7S3 and a molecular weight of 510.59 g/mol. Its IUPAC name is sodium 2-(benzylamino)-4-cyclohexylsulfonyl-5-sulfamoylbenzenesulfonate.

Molecular Properties

Compound Namesodium 2-(benzylamino)-4-cyclohexylsulfonyl-5-sulfamoylbenzenesulfonate
PubChem CID23701901
Molecular FormulaC19H23N2NaO7S3
Molecular Weight510.59 g/mol
Exact Mass510.06
IUPAC Namesodium 2-(benzylamino)-4-cyclohexylsulfonyl-5-sulfamoylbenzenesulfonate
SMILESNS(=O)(=O)c1cc(S(=O)(=O)[O-])c(NCc2ccccc2)cc1S(=O)(=O)C1CCCCC1.[Na+]
InChIInChI=1S/C19H24N2O7S3.Na/c20-30(24,25)19-12-17(31(26,27)28)16(21-13-14-7-3-1-4-8-14)11-18(19)29(22,23)15-9-5-2-6-10-15;/h1,3-4,7-8,11-12,15,21H,2,5-6,9-10,13H2,(H2,20,24,25)(H,26,27,28);/q;+1/p-1
InChIKeySXQPAAVXJQADHV-UHFFFAOYSA-M
XLogP-1.04
TPSA163.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 5-1.04
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 2-(benzylamino)-4-cyclohexylsulfonyl-5-sulfamoylbenzenesulfonate?
The IUPAC name of sodium 2-(benzylamino)-4-cyclohexylsulfonyl-5-sulfamoylbenzenesulfonate (CID 23701901) is sodium 2-(benzylamino)-4-cyclohexylsulfonyl-5-sulfamoylbenzenesulfonate.
What is the SMILES notation for sodium 2-(benzylamino)-4-cyclohexylsulfonyl-5-sulfamoylbenzenesulfonate?
The canonical SMILES for sodium 2-(benzylamino)-4-cyclohexylsulfonyl-5-sulfamoylbenzenesulfonate is NS(=O)(=O)c1cc(S(=O)(=O)[O-])c(NCc2ccccc2)cc1S(=O)(=O)C1CCCCC1.[Na+].
What is the InChIKey of sodium 2-(benzylamino)-4-cyclohexylsulfonyl-5-sulfamoylbenzenesulfonate?
The InChIKey is SXQPAAVXJQADHV-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H24N2O7S3.Na/c20-30(24,25)19-12-17(31(26,27)28)16(21-13-14-7-3-1-4-8-14)11-18(19)29(22,23)15-9-5-2-6-10-15;/h1,3-4,7-8,11-12,15,21H,2,5-6,9-10,13H2,(H2,20,24,25)(H,26,27,28);/q;+1/p-1.
What are the key properties of sodium 2-(benzylamino)-4-cyclohexylsulfonyl-5-sulfamoylbenzenesulfonate?
sodium 2-(benzylamino)-4-cyclohexylsulfonyl-5-sulfamoylbenzenesulfonate has a molecular weight of 510.59 g/mol, XLogP of -1.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(benzylamino)-4-cyclohexylsulfonyl-5-sulfamoylbenzenesulfonate is sourced from PubChem (CID 23701901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).