sodium 4-chloro-2-[2-(furan-2-yl)ethylamino]-5-sulfamoylbenzenesulfonate

C12H12ClN2NaO6S2 — CID 23683943

IUPACsodium 4-chloro-2-[2-(furan-2-yl)ethylamino]-5-sulfamoylbenzenesulfonate
SMILESNS(=O)(=O)c1cc(S(=O)(=O)[O-])c(NCCc2ccco2)cc1Cl.[Na+]
InChIInChI=1S/C12H13ClN2O6S2.Na/c13-9-6-10(15-4-3-8-2-1-5-21-8)12(23(18,19)20)7-11(9)22(14,16)17;/h1-2,5-7,15H,3-4H2,(H2,14,16,17)(H,18,19,20);/q;+1/p-1
InChIKeyJPWXUJRCTDGOMP-UHFFFAOYSA-M
MW402.81 g/mol
LogP-1.86
Rot. Bonds6

About sodium 4-chloro-2-[2-(furan-2-yl)ethylamino]-5-sulfamoylbenzenesulfonate

sodium 4-chloro-2-[2-(furan-2-yl)ethylamino]-5-sulfamoylbenzenesulfonate (PubChem CID 23683943) has the molecular formula C12H12ClN2NaO6S2 and a molecular weight of 402.81 g/mol. Its IUPAC name is sodium 4-chloro-2-[2-(furan-2-yl)ethylamino]-5-sulfamoylbenzenesulfonate.

Molecular Properties

Compound Namesodium 4-chloro-2-[2-(furan-2-yl)ethylamino]-5-sulfamoylbenzenesulfonate
PubChem CID23683943
Molecular FormulaC12H12ClN2NaO6S2
Molecular Weight402.81 g/mol
Exact Mass401.97
IUPAC Namesodium 4-chloro-2-[2-(furan-2-yl)ethylamino]-5-sulfamoylbenzenesulfonate
SMILESNS(=O)(=O)c1cc(S(=O)(=O)[O-])c(NCCc2ccco2)cc1Cl.[Na+]
InChIInChI=1S/C12H13ClN2O6S2.Na/c13-9-6-10(15-4-3-8-2-1-5-21-8)12(23(18,19)20)7-11(9)22(14,16)17;/h1-2,5-7,15H,3-4H2,(H2,14,16,17)(H,18,19,20);/q;+1/p-1
InChIKeyJPWXUJRCTDGOMP-UHFFFAOYSA-M
XLogP-1.86
TPSA142.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.81
LogP ≤ 5-1.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

potassium 2-[2-(furan-2-yl)ethylamino]-4-phenoxy-5-sulfamoylbenzenesulfonate
CID 23683957
sodium 2-(furan-2-ylmethylamino)-4-propylsulfonyl-5-sulfamoylbenzenesulfonate
CID 23722348
2-chloro-4-N-[2-(furan-2-yl)ethyl]-5-methylbenzene-1,4-diamine
CID 113334246
potassium;4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;hydrochloride
CID 138402493
3-chloro-1-N-[2-(furan-2-yl)ethyl]benzene-1,2-diamine
CID 104834271
CID 68522905
CID 68522905
sodium 4-cyclohexylsulfinyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonate
CID 23683972
2-[(4-chloro-3-sulfamoyl-N-sulfinatoanilino)methyl]furan
CID 54291405
2-methoxyethyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
CID 118302031
4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl cyanide
CID 141273993
fluoromethyl 4-chloro-2-[2-(furan-2-yl)ethyl]-5-sulfamoylbenzoate
CID 158900963
(1-ethoxy-1-oxopropan-2-yl) 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
CID 155796067

Frequently Asked Questions

What is the IUPAC name of sodium 4-chloro-2-[2-(furan-2-yl)ethylamino]-5-sulfamoylbenzenesulfonate?
The IUPAC name of sodium 4-chloro-2-[2-(furan-2-yl)ethylamino]-5-sulfamoylbenzenesulfonate (CID 23683943) is sodium 4-chloro-2-[2-(furan-2-yl)ethylamino]-5-sulfamoylbenzenesulfonate.
What is the SMILES notation for sodium 4-chloro-2-[2-(furan-2-yl)ethylamino]-5-sulfamoylbenzenesulfonate?
The canonical SMILES for sodium 4-chloro-2-[2-(furan-2-yl)ethylamino]-5-sulfamoylbenzenesulfonate is NS(=O)(=O)c1cc(S(=O)(=O)[O-])c(NCCc2ccco2)cc1Cl.[Na+].
What is the InChIKey of sodium 4-chloro-2-[2-(furan-2-yl)ethylamino]-5-sulfamoylbenzenesulfonate?
The InChIKey is JPWXUJRCTDGOMP-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13ClN2O6S2.Na/c13-9-6-10(15-4-3-8-2-1-5-21-8)12(23(18,19)20)7-11(9)22(14,16)17;/h1-2,5-7,15H,3-4H2,(H2,14,16,17)(H,18,19,20);/q;+1/p-1.
What are the key properties of sodium 4-chloro-2-[2-(furan-2-yl)ethylamino]-5-sulfamoylbenzenesulfonate?
sodium 4-chloro-2-[2-(furan-2-yl)ethylamino]-5-sulfamoylbenzenesulfonate has a molecular weight of 402.81 g/mol, XLogP of -1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-chloro-2-[2-(furan-2-yl)ethylamino]-5-sulfamoylbenzenesulfonate is sourced from PubChem (CID 23683943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).