disodium;N-(2-hydroxyethyl)-N-(thian-4-yl)sulfamate;pyrrolidine-1-sulfonate

C11H22N2Na2O7S3 — CID 140607697

IUPACdisodium;N-(2-hydroxyethyl)-N-(thian-4-yl)sulfamate;pyrrolidine-1-sulfonate
SMILESO=S(=O)([O-])N(CCO)C1CCSCC1.O=S(=O)([O-])N1CCCC1.[Na+].[Na+]
InChIInChI=1S/C7H15NO4S2.C4H9NO3S.2Na/c9-4-3-8(14(10,11)12)7-1-5-13-6-2-7;6-9(7,8)5-3-1-2-4-5;;/h7,9H,1-6H2,(H,10,11,12);1-4H2,(H,6,7,8);;/q;;2*+1/p-2
InChIKeyFEDSWEWARNDBHR-UHFFFAOYSA-L
MW436.49 g/mol
LogP-6.81
Rot. Bonds5

About disodium;N-(2-hydroxyethyl)-N-(thian-4-yl)sulfamate;pyrrolidine-1-sulfonate

disodium;N-(2-hydroxyethyl)-N-(thian-4-yl)sulfamate;pyrrolidine-1-sulfonate (PubChem CID 140607697) has the molecular formula C11H22N2Na2O7S3 and a molecular weight of 436.49 g/mol. Its IUPAC name is disodium;N-(2-hydroxyethyl)-N-(thian-4-yl)sulfamate;pyrrolidine-1-sulfonate.

Molecular Properties

Compound Namedisodium;N-(2-hydroxyethyl)-N-(thian-4-yl)sulfamate;pyrrolidine-1-sulfonate
PubChem CID140607697
Molecular FormulaC11H22N2Na2O7S3
Molecular Weight436.49 g/mol
Exact Mass436.04
IUPAC Namedisodium;N-(2-hydroxyethyl)-N-(thian-4-yl)sulfamate;pyrrolidine-1-sulfonate
SMILESO=S(=O)([O-])N(CCO)C1CCSCC1.O=S(=O)([O-])N1CCCC1.[Na+].[Na+]
InChIInChI=1S/C7H15NO4S2.C4H9NO3S.2Na/c9-4-3-8(14(10,11)12)7-1-5-13-6-2-7;6-9(7,8)5-3-1-2-4-5;;/h7,9H,1-6H2,(H,10,11,12);1-4H2,(H,6,7,8);;/q;;2*+1/p-2
InChIKeyFEDSWEWARNDBHR-UHFFFAOYSA-L
XLogP-6.81
TPSA141.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 5-6.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl(thian-4-yl)sulfamic acid
CID 67467246
1-[cyclopropyl(2-hydroxyethyl)sulfamoyl]piperidine-3-carboxylic acid
CID 60858615
2-[cyclopropyl(thian-4-yl)amino]ethanol
CID 121203663
N-cyclobutyl-N-(2-hydroxyethyl)-3,5-dimethylpiperidine-1-sulfonamide
CID 102675737
3-[cyclopropyl(piperidin-1-ylsulfonyl)amino]propanoic acid
CID 60830000
N-(2-bromoethyl)-N-cyclobutylpyrrolidine-1-sulfonamide
CID 102873540
N-(2-chloroethyl)-N-cyclohexylazepane-1-sulfonamide
CID 63396474
N-(2-aminoethyl)-N-cyclopentylpyrrolidine-1-sulfonamide
CID 63766567
4-[2-hydroxyethyl(sulfamoyl)amino]-1-methylpiperidine
CID 112689198
N-(2-chloroethyl)-N-cyclohexylpyrrolidine-1-sulfonamide
CID 63396430
2-[cyclopentyl(pyrrolidin-1-ylsulfonyl)amino]acetic acid
CID 54925873
N-(3-aminopropyl)-N-cyclopropylpyrrolidine-1-sulfonamide
CID 43136983

Frequently Asked Questions

What is the IUPAC name of disodium;N-(2-hydroxyethyl)-N-(thian-4-yl)sulfamate;pyrrolidine-1-sulfonate?
The IUPAC name of disodium;N-(2-hydroxyethyl)-N-(thian-4-yl)sulfamate;pyrrolidine-1-sulfonate (CID 140607697) is disodium;N-(2-hydroxyethyl)-N-(thian-4-yl)sulfamate;pyrrolidine-1-sulfonate.
What is the SMILES notation for disodium;N-(2-hydroxyethyl)-N-(thian-4-yl)sulfamate;pyrrolidine-1-sulfonate?
The canonical SMILES for disodium;N-(2-hydroxyethyl)-N-(thian-4-yl)sulfamate;pyrrolidine-1-sulfonate is O=S(=O)([O-])N(CCO)C1CCSCC1.O=S(=O)([O-])N1CCCC1.[Na+].[Na+].
What is the InChIKey of disodium;N-(2-hydroxyethyl)-N-(thian-4-yl)sulfamate;pyrrolidine-1-sulfonate?
The InChIKey is FEDSWEWARNDBHR-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H15NO4S2.C4H9NO3S.2Na/c9-4-3-8(14(10,11)12)7-1-5-13-6-2-7;6-9(7,8)5-3-1-2-4-5;;/h7,9H,1-6H2,(H,10,11,12);1-4H2,(H,6,7,8);;/q;;2*+1/p-2.
What are the key properties of disodium;N-(2-hydroxyethyl)-N-(thian-4-yl)sulfamate;pyrrolidine-1-sulfonate?
disodium;N-(2-hydroxyethyl)-N-(thian-4-yl)sulfamate;pyrrolidine-1-sulfonate has a molecular weight of 436.49 g/mol, XLogP of -6.81, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;N-(2-hydroxyethyl)-N-(thian-4-yl)sulfamate;pyrrolidine-1-sulfonate is sourced from PubChem (CID 140607697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).