sodium 4-(N-methylanilino)-5-sulfamoyl-2-(thiophen-2-ylmethylamino)benzenesulfonate

C18H18N3NaO5S3 — CID 23712607

IUPACsodium 4-(N-methylanilino)-5-sulfamoyl-2-(thiophen-2-ylmethylamino)benzenesulfonate
SMILESCN(c1ccccc1)c1cc(NCc2cccs2)c(S(=O)(=O)[O-])cc1S(N)(=O)=O.[Na+]
InChIInChI=1S/C18H19N3O5S3.Na/c1-21(13-6-3-2-4-7-13)16-10-15(20-12-14-8-5-9-27-14)17(29(24,25)26)11-18(16)28(19,22)23;/h2-11,20H,12H2,1H3,(H2,19,22,23)(H,24,25,26);/q;+1/p-1
InChIKeyFEPIBMZGUCZSAT-UHFFFAOYSA-M
MW475.55 g/mol
LogP-0.32
Rot. Bonds7

About sodium 4-(N-methylanilino)-5-sulfamoyl-2-(thiophen-2-ylmethylamino)benzenesulfonate

sodium 4-(N-methylanilino)-5-sulfamoyl-2-(thiophen-2-ylmethylamino)benzenesulfonate (PubChem CID 23712607) has the molecular formula C18H18N3NaO5S3 and a molecular weight of 475.55 g/mol. Its IUPAC name is sodium 4-(N-methylanilino)-5-sulfamoyl-2-(thiophen-2-ylmethylamino)benzenesulfonate.

Molecular Properties

Compound Namesodium 4-(N-methylanilino)-5-sulfamoyl-2-(thiophen-2-ylmethylamino)benzenesulfonate
PubChem CID23712607
Molecular FormulaC18H18N3NaO5S3
Molecular Weight475.55 g/mol
Exact Mass475.03
IUPAC Namesodium 4-(N-methylanilino)-5-sulfamoyl-2-(thiophen-2-ylmethylamino)benzenesulfonate
SMILESCN(c1ccccc1)c1cc(NCc2cccs2)c(S(=O)(=O)[O-])cc1S(N)(=O)=O.[Na+]
InChIInChI=1S/C18H19N3O5S3.Na/c1-21(13-6-3-2-4-7-13)16-10-15(20-12-14-8-5-9-27-14)17(29(24,25)26)11-18(16)28(19,22)23;/h2-11,20H,12H2,1H3,(H2,19,22,23)(H,24,25,26);/q;+1/p-1
InChIKeyFEPIBMZGUCZSAT-UHFFFAOYSA-M
XLogP-0.32
TPSA132.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 5-0.32
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-(N-methylanilino)-5-sulfamoyl-2-(thiophen-2-ylmethylamino)benzenesulfonate?
The IUPAC name of sodium 4-(N-methylanilino)-5-sulfamoyl-2-(thiophen-2-ylmethylamino)benzenesulfonate (CID 23712607) is sodium 4-(N-methylanilino)-5-sulfamoyl-2-(thiophen-2-ylmethylamino)benzenesulfonate.
What is the SMILES notation for sodium 4-(N-methylanilino)-5-sulfamoyl-2-(thiophen-2-ylmethylamino)benzenesulfonate?
The canonical SMILES for sodium 4-(N-methylanilino)-5-sulfamoyl-2-(thiophen-2-ylmethylamino)benzenesulfonate is CN(c1ccccc1)c1cc(NCc2cccs2)c(S(=O)(=O)[O-])cc1S(N)(=O)=O.[Na+].
What is the InChIKey of sodium 4-(N-methylanilino)-5-sulfamoyl-2-(thiophen-2-ylmethylamino)benzenesulfonate?
The InChIKey is FEPIBMZGUCZSAT-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H19N3O5S3.Na/c1-21(13-6-3-2-4-7-13)16-10-15(20-12-14-8-5-9-27-14)17(29(24,25)26)11-18(16)28(19,22)23;/h2-11,20H,12H2,1H3,(H2,19,22,23)(H,24,25,26);/q;+1/p-1.
What are the key properties of sodium 4-(N-methylanilino)-5-sulfamoyl-2-(thiophen-2-ylmethylamino)benzenesulfonate?
sodium 4-(N-methylanilino)-5-sulfamoyl-2-(thiophen-2-ylmethylamino)benzenesulfonate has a molecular weight of 475.55 g/mol, XLogP of -0.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(N-methylanilino)-5-sulfamoyl-2-(thiophen-2-ylmethylamino)benzenesulfonate is sourced from PubChem (CID 23712607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).