sodium 2-(heptadecylsulfonylamino)acetate

C19H38NNaO4S — CID 101284688

IUPACsodium 2-(heptadecylsulfonylamino)acetate
SMILESCCCCCCCCCCCCCCCCCS(=O)(=O)NCC(=O)[O-].[Na+]
InChIInChI=1S/C19H39NO4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(23,24)20-18-19(21)22;/h20H,2-18H2,1H3,(H,21,22);/q;+1/p-1
InChIKeyKUYMNNCEEIDUQP-UHFFFAOYSA-M
MW399.57 g/mol
LogP0.53
Rot. Bonds19

About sodium 2-(heptadecylsulfonylamino)acetate

sodium 2-(heptadecylsulfonylamino)acetate (PubChem CID 101284688) has the molecular formula C19H38NNaO4S and a molecular weight of 399.57 g/mol. Its IUPAC name is sodium 2-(heptadecylsulfonylamino)acetate.

Molecular Properties

Compound Namesodium 2-(heptadecylsulfonylamino)acetate
PubChem CID101284688
Molecular FormulaC19H38NNaO4S
Molecular Weight399.57 g/mol
Exact Mass399.24
IUPAC Namesodium 2-(heptadecylsulfonylamino)acetate
SMILESCCCCCCCCCCCCCCCCCS(=O)(=O)NCC(=O)[O-].[Na+]
InChIInChI=1S/C19H39NO4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(23,24)20-18-19(21)22;/h20H,2-18H2,1H3,(H,21,22);/q;+1/p-1
InChIKeyKUYMNNCEEIDUQP-UHFFFAOYSA-M
XLogP0.53
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.57
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium 2-(nonadecylsulfonylamino)acetate
CID 101284691
calcium bis(2-(dodecylsulfonylamino)acetate)
CID 101284783
calcium bis(2-(nonylsulfonylamino)acetate)
CID 101284777
potassium 2-(dodecylsulfonylamino)acetate
CID 101284750
potassium 2-(docosylsulfonylamino)acetate
CID 101284759
calcium bis(2-(heptadecylsulfonylamino)acetate)
CID 101284788
sodium 3-(heptadecylsulfonylamino)propanoate
CID 101284824
2-(nonylsulfonylamino)acetic acid
CID 4052547
2-(tetracosylsulfonylamino)acetic acid
CID 101284702
potassium 3-(dodecylsulfonylamino)propanoate
CID 101285229
potassium 3-(octylsulfonylamino)propanoate
CID 101285225
2-(octylsulfonylamino)-N-[10-[[2-(octylsulfonylamino)acetyl]amino]decyl]acetamide
CID 20789852

Frequently Asked Questions

What is the IUPAC name of sodium 2-(heptadecylsulfonylamino)acetate?
The IUPAC name of sodium 2-(heptadecylsulfonylamino)acetate (CID 101284688) is sodium 2-(heptadecylsulfonylamino)acetate.
What is the SMILES notation for sodium 2-(heptadecylsulfonylamino)acetate?
The canonical SMILES for sodium 2-(heptadecylsulfonylamino)acetate is CCCCCCCCCCCCCCCCCS(=O)(=O)NCC(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(heptadecylsulfonylamino)acetate?
The InChIKey is KUYMNNCEEIDUQP-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H39NO4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(23,24)20-18-19(21)22;/h20H,2-18H2,1H3,(H,21,22);/q;+1/p-1.
What are the key properties of sodium 2-(heptadecylsulfonylamino)acetate?
sodium 2-(heptadecylsulfonylamino)acetate has a molecular weight of 399.57 g/mol, XLogP of 0.53, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(heptadecylsulfonylamino)acetate is sourced from PubChem (CID 101284688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).