sodium;hydride;propan-2-yl N-(2-methylprop-2-enoyl)sulfamate

C7H14NNaO4S — CID 175018633

IUPACsodium;hydride;propan-2-yl N-(2-methylprop-2-enoyl)sulfamate
SMILESC=C(C)C(=O)NS(=O)(=O)OC(C)C.[H-].[Na+]
InChIInChI=1S/C7H13NO4S.Na.H/c1-5(2)7(9)8-13(10,11)12-6(3)4;;/h6H,1H2,2-4H3,(H,8,9);;/q;+1;-1
InChIKeyZRJRWBBOHZVNNM-UHFFFAOYSA-N
MW231.25 g/mol
LogP-2.54
Rot. Bonds4

About sodium;hydride;propan-2-yl N-(2-methylprop-2-enoyl)sulfamate

sodium;hydride;propan-2-yl N-(2-methylprop-2-enoyl)sulfamate (PubChem CID 175018633) has the molecular formula C7H14NNaO4S and a molecular weight of 231.25 g/mol. Its IUPAC name is sodium;hydride;propan-2-yl N-(2-methylprop-2-enoyl)sulfamate.

Molecular Properties

Compound Namesodium;hydride;propan-2-yl N-(2-methylprop-2-enoyl)sulfamate
PubChem CID175018633
Molecular FormulaC7H14NNaO4S
Molecular Weight231.25 g/mol
Exact Mass231.05
IUPAC Namesodium;hydride;propan-2-yl N-(2-methylprop-2-enoyl)sulfamate
SMILESC=C(C)C(=O)NS(=O)(=O)OC(C)C.[H-].[Na+]
InChIInChI=1S/C7H13NO4S.Na.H/c1-5(2)7(9)8-13(10,11)12-6(3)4;;/h6H,1H2,2-4H3,(H,8,9);;/q;+1;-1
InChIKeyZRJRWBBOHZVNNM-UHFFFAOYSA-N
XLogP-2.54
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-2.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

sodium 3-(2-methylprop-2-enoylamino)butane-2-sulfonate
CID 23708288
2-methyl-N-[(2R,3S)-3-(2-methylprop-2-enoylamino)butan-2-yl]prop-2-enamide
CID 167017883
bis(2-methylprop-2-enoylamino) sulfate
CID 174631095
bis(2-methylprop-2-enoylamino)methanesulfonate
CID 140789010
[2-methyl-3-(2-methylprop-2-enoylamino)propyl] methanesulfonate
CID 87327562
propan-2-yl 2-methylprop-2-enoate
CID 146421311
2-methyl-N-[(1S)-1-sulfanylethyl]prop-2-enamide
CID 134338956
methanesulfonic acid;trimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 174446040
N-(benzenesulfonyl)-2-methylprop-2-enamide
CID 15084877
magnesium;hydride;2-(2-methylprop-2-enoylamino)ethyl 2-(2-methylprop-2-enoylamino)ethanesulfonate
CID 174803030
N-[di(propan-2-yloxy)phosphorylmethyl]-2-methylprop-2-enamide
CID 2785305
propan-2-yl trifluoromethanesulfonate
CID 10877967

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;propan-2-yl N-(2-methylprop-2-enoyl)sulfamate?
The IUPAC name of sodium;hydride;propan-2-yl N-(2-methylprop-2-enoyl)sulfamate (CID 175018633) is sodium;hydride;propan-2-yl N-(2-methylprop-2-enoyl)sulfamate.
What is the SMILES notation for sodium;hydride;propan-2-yl N-(2-methylprop-2-enoyl)sulfamate?
The canonical SMILES for sodium;hydride;propan-2-yl N-(2-methylprop-2-enoyl)sulfamate is C=C(C)C(=O)NS(=O)(=O)OC(C)C.[H-].[Na+].
What is the InChIKey of sodium;hydride;propan-2-yl N-(2-methylprop-2-enoyl)sulfamate?
The InChIKey is ZRJRWBBOHZVNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S.Na.H/c1-5(2)7(9)8-13(10,11)12-6(3)4;;/h6H,1H2,2-4H3,(H,8,9);;/q;+1;-1.
What are the key properties of sodium;hydride;propan-2-yl N-(2-methylprop-2-enoyl)sulfamate?
sodium;hydride;propan-2-yl N-(2-methylprop-2-enoyl)sulfamate has a molecular weight of 231.25 g/mol, XLogP of -2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;propan-2-yl N-(2-methylprop-2-enoyl)sulfamate is sourced from PubChem (CID 175018633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).