sodium 3-(1-adamantylcarbamoylamino)propane-1-sulfonate

C14H23N2NaO4S — CID 23687463

IUPACsodium 3-(1-adamantylcarbamoylamino)propane-1-sulfonate
SMILESO=C(NCCCS(=O)(=O)[O-])NC12CC3CC(CC(C3)C1)C2.[Na+]
InChIInChI=1S/C14H24N2O4S.Na/c17-13(15-2-1-3-21(18,19)20)16-14-7-10-4-11(8-14)6-12(5-10)9-14;/h10-12H,1-9H2,(H2,15,16,17)(H,18,19,20);/q;+1/p-1
InChIKeyJKXKCFSEMBZOJE-UHFFFAOYSA-M
MW338.41 g/mol
LogP-1.81
Rot. Bonds5

About sodium 3-(1-adamantylcarbamoylamino)propane-1-sulfonate

sodium 3-(1-adamantylcarbamoylamino)propane-1-sulfonate (PubChem CID 23687463) has the molecular formula C14H23N2NaO4S and a molecular weight of 338.41 g/mol. Its IUPAC name is sodium 3-(1-adamantylcarbamoylamino)propane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-(1-adamantylcarbamoylamino)propane-1-sulfonate
PubChem CID23687463
Molecular FormulaC14H23N2NaO4S
Molecular Weight338.41 g/mol
Exact Mass338.13
IUPAC Namesodium 3-(1-adamantylcarbamoylamino)propane-1-sulfonate
SMILESO=C(NCCCS(=O)(=O)[O-])NC12CC3CC(CC(C3)C1)C2.[Na+]
InChIInChI=1S/C14H24N2O4S.Na/c17-13(15-2-1-3-21(18,19)20)16-14-7-10-4-11(8-14)6-12(5-10)9-14;/h10-12H,1-9H2,(H2,15,16,17)(H,18,19,20);/q;+1/p-1
InChIKeyJKXKCFSEMBZOJE-UHFFFAOYSA-M
XLogP-1.81
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 5-1.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1-Adamantylcarbamoyl)-1-butyl-1-methylsulfonylurea
CID 4305839
3-(1-Adamantylcarbamoylamino)propane-1-sulfonic acid
CID 11209292
1-(1-Adamantyl)-3-(1,1-dioxothian-4-yl)urea
CID 25225821
1-(1-Adamantyl)-3-[(1-butylsulfonylpiperidin-4-yl)methyl]urea
CID 42635588
1-(1-Adamantyl)-3-(13-methylsulfonyltridecyl)urea
CID 58115180
1-(1-Adamantyl)-3-[12-(methanesulfonamido)dodecyl]urea
CID 59168616
1-(1-Adamantyl)-3-[(1-butylsulfonylpyrrolidin-3-yl)methyl]urea
CID 69082303
1-(1-Adamantyl)-3-[(1-cyclohexylsulfonylpyrrolidin-3-yl)methyl]urea
CID 69084472
1-(1-Adamantyl)-3-[(1-cyclohexylsulfonylpiperidin-4-yl)methyl]urea
CID 69084990
3-(2-Adamantylcarbamoylamino)propane-1-sulfonic acid
CID 87176128
1-(1-Adamantyl)-3-pentylsulfonylurea
CID 89497746
1-(2-Adamantyl)-3-pentylsulfonylurea
CID 89497747

Frequently Asked Questions

What is the IUPAC name of sodium 3-(1-adamantylcarbamoylamino)propane-1-sulfonate?
The IUPAC name of sodium 3-(1-adamantylcarbamoylamino)propane-1-sulfonate (CID 23687463) is sodium 3-(1-adamantylcarbamoylamino)propane-1-sulfonate.
What is the SMILES notation for sodium 3-(1-adamantylcarbamoylamino)propane-1-sulfonate?
The canonical SMILES for sodium 3-(1-adamantylcarbamoylamino)propane-1-sulfonate is O=C(NCCCS(=O)(=O)[O-])NC12CC3CC(CC(C3)C1)C2.[Na+].
What is the InChIKey of sodium 3-(1-adamantylcarbamoylamino)propane-1-sulfonate?
The InChIKey is JKXKCFSEMBZOJE-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H24N2O4S.Na/c17-13(15-2-1-3-21(18,19)20)16-14-7-10-4-11(8-14)6-12(5-10)9-14;/h10-12H,1-9H2,(H2,15,16,17)(H,18,19,20);/q;+1/p-1.
What are the key properties of sodium 3-(1-adamantylcarbamoylamino)propane-1-sulfonate?
sodium 3-(1-adamantylcarbamoylamino)propane-1-sulfonate has a molecular weight of 338.41 g/mol, XLogP of -1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(1-adamantylcarbamoylamino)propane-1-sulfonate is sourced from PubChem (CID 23687463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).