sodium N-[(1R,2R)-2-methylcyclohexyl]sulfamate

C7H14NNaO3S — CID 121489831

IUPACsodium N-[(1R,2R)-2-methylcyclohexyl]sulfamate
SMILESC[C@@H]1CCCC[C@H]1NS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H15NO3S.Na/c1-6-4-2-3-5-7(6)8-12(9,10)11;/h6-8H,2-5H2,1H3,(H,9,10,11);/q;+1/p-1/t6-,7-;/m1./s1
InChIKeyKICDRYNBOAJDNO-ZJLYAJKPSA-M
MW215.25 g/mol
LogP-2.38
Rot. Bonds2

About sodium N-[(1R,2R)-2-methylcyclohexyl]sulfamate

sodium N-[(1R,2R)-2-methylcyclohexyl]sulfamate (PubChem CID 121489831) has the molecular formula C7H14NNaO3S and a molecular weight of 215.25 g/mol. Its IUPAC name is sodium N-[(1R,2R)-2-methylcyclohexyl]sulfamate.

Molecular Properties

Compound Namesodium N-[(1R,2R)-2-methylcyclohexyl]sulfamate
PubChem CID121489831
Molecular FormulaC7H14NNaO3S
Molecular Weight215.25 g/mol
Exact Mass215.06
IUPAC Namesodium N-[(1R,2R)-2-methylcyclohexyl]sulfamate
SMILESC[C@@H]1CCCC[C@H]1NS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H15NO3S.Na/c1-6-4-2-3-5-7(6)8-12(9,10)11;/h6-8H,2-5H2,1H3,(H,9,10,11);/q;+1/p-1/t6-,7-;/m1./s1
InChIKeyKICDRYNBOAJDNO-ZJLYAJKPSA-M
XLogP-2.38
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 5-2.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium N-(2-methylcyclohexyl)sulfamate
CID 23663560
sodium N-(2-ethylcyclohexyl)sulfamate
CID 23663562
sodium N-(2-propan-2-ylcyclohexyl)sulfamate
CID 23663564
Sulfamic acid, (3-methylcyclohexyl)-
CID 158269
N-(2-methylcyclohexyl)sulfamic acid
CID 13115365
4-Methylcyclohexylsulfamate
CID 23688970
(2-Methylcyclohexyl)sulfamic acid, cis-
CID 13115367
(2-Ethylcyclohexyl)sulfamic acid
CID 13115369
Sodium cis-2-methylcyclohexylsulfamate
CID 23663561
(2-Methylcyclohexyl)sulfamic acid, trans-
CID 54364445
(4-Methylcyclohexyl)sulfamic acid
CID 170110
N-(4-methylcyclohexyl)sulfamate
CID 21124848

Frequently Asked Questions

What is the IUPAC name of sodium N-[(1R,2R)-2-methylcyclohexyl]sulfamate?
The IUPAC name of sodium N-[(1R,2R)-2-methylcyclohexyl]sulfamate (CID 121489831) is sodium N-[(1R,2R)-2-methylcyclohexyl]sulfamate.
What is the SMILES notation for sodium N-[(1R,2R)-2-methylcyclohexyl]sulfamate?
The canonical SMILES for sodium N-[(1R,2R)-2-methylcyclohexyl]sulfamate is C[C@@H]1CCCC[C@H]1NS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium N-[(1R,2R)-2-methylcyclohexyl]sulfamate?
The InChIKey is KICDRYNBOAJDNO-ZJLYAJKPSA-M. The full InChI is InChI=1S/C7H15NO3S.Na/c1-6-4-2-3-5-7(6)8-12(9,10)11;/h6-8H,2-5H2,1H3,(H,9,10,11);/q;+1/p-1/t6-,7-;/m1./s1.
What are the key properties of sodium N-[(1R,2R)-2-methylcyclohexyl]sulfamate?
sodium N-[(1R,2R)-2-methylcyclohexyl]sulfamate has a molecular weight of 215.25 g/mol, XLogP of -2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-[(1R,2R)-2-methylcyclohexyl]sulfamate is sourced from PubChem (CID 121489831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).