sodium 3-(heptadecylsulfonylamino)propanoate

C20H40NNaO4S — CID 101284824

IUPACsodium 3-(heptadecylsulfonylamino)propanoate
SMILESCCCCCCCCCCCCCCCCCS(=O)(=O)NCCC(=O)[O-].[Na+]
InChIInChI=1S/C20H41NO4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26(24,25)21-18-17-20(22)23;/h21H,2-19H2,1H3,(H,22,23);/q;+1/p-1
InChIKeyMRFKRTRNCLJJHM-UHFFFAOYSA-M
MW413.60 g/mol
LogP0.92
Rot. Bonds20

About sodium 3-(heptadecylsulfonylamino)propanoate

sodium 3-(heptadecylsulfonylamino)propanoate (PubChem CID 101284824) has the molecular formula C20H40NNaO4S and a molecular weight of 413.60 g/mol. Its IUPAC name is sodium 3-(heptadecylsulfonylamino)propanoate.

Molecular Properties

Compound Namesodium 3-(heptadecylsulfonylamino)propanoate
PubChem CID101284824
Molecular FormulaC20H40NNaO4S
Molecular Weight413.60 g/mol
Exact Mass413.26
IUPAC Namesodium 3-(heptadecylsulfonylamino)propanoate
SMILESCCCCCCCCCCCCCCCCCS(=O)(=O)NCCC(=O)[O-].[Na+]
InChIInChI=1S/C20H41NO4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26(24,25)21-18-17-20(22)23;/h21H,2-19H2,1H3,(H,22,23);/q;+1/p-1
InChIKeyMRFKRTRNCLJJHM-UHFFFAOYSA-M
XLogP0.92
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.60
LogP ≤ 50.92
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

potassium 3-(dodecylsulfonylamino)propanoate
CID 101285229
potassium 3-(octylsulfonylamino)propanoate
CID 101285225
sodium 2-(nonadecylsulfonylamino)acetate
CID 101284691
sodium 2-(heptadecylsulfonylamino)acetate
CID 101284688
calcium bis(2-(dodecylsulfonylamino)acetate)
CID 101284783
potassium 2-(dodecylsulfonylamino)acetate
CID 101284750
calcium bis(2-(nonylsulfonylamino)acetate)
CID 101284777
potassium 2-(docosylsulfonylamino)acetate
CID 101284759
calcium bis(2-(heptadecylsulfonylamino)acetate)
CID 101284788
N-(2-hydroxyethyl)decane-1-sulfonamide
CID 171981376
11-(octylsulfonylamino)undecanoic acid
CID 4605614
disodium;butanedioate;hexane-1-sulfonic acid
CID 174262776

Frequently Asked Questions

What is the IUPAC name of sodium 3-(heptadecylsulfonylamino)propanoate?
The IUPAC name of sodium 3-(heptadecylsulfonylamino)propanoate (CID 101284824) is sodium 3-(heptadecylsulfonylamino)propanoate.
What is the SMILES notation for sodium 3-(heptadecylsulfonylamino)propanoate?
The canonical SMILES for sodium 3-(heptadecylsulfonylamino)propanoate is CCCCCCCCCCCCCCCCCS(=O)(=O)NCCC(=O)[O-].[Na+].
What is the InChIKey of sodium 3-(heptadecylsulfonylamino)propanoate?
The InChIKey is MRFKRTRNCLJJHM-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H41NO4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26(24,25)21-18-17-20(22)23;/h21H,2-19H2,1H3,(H,22,23);/q;+1/p-1.
What are the key properties of sodium 3-(heptadecylsulfonylamino)propanoate?
sodium 3-(heptadecylsulfonylamino)propanoate has a molecular weight of 413.60 g/mol, XLogP of 0.92, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(heptadecylsulfonylamino)propanoate is sourced from PubChem (CID 101284824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).