N-cyclohexyl-N-isocyanatosulfonylmethanesulfonamide

C8H14N2O5S2 — CID 54473027

IUPACN-cyclohexyl-N-isocyanatosulfonylmethanesulfonamide
SMILESCS(=O)(=O)N(C1CCCCC1)S(=O)(=O)N=C=O
InChIInChI=1S/C8H14N2O5S2/c1-16(12,13)10(17(14,15)9-7-11)8-5-3-2-4-6-8/h8H,2-6H2,1H3
InChIKeyXJQBABCROWZDAT-UHFFFAOYSA-N
MW282.34 g/mol
LogP0.16
Rot. Bonds4

About N-cyclohexyl-N-isocyanatosulfonylmethanesulfonamide

N-cyclohexyl-N-isocyanatosulfonylmethanesulfonamide (PubChem CID 54473027) has the molecular formula C8H14N2O5S2 and a molecular weight of 282.34 g/mol. Its IUPAC name is N-cyclohexyl-N-isocyanatosulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-cyclohexyl-N-isocyanatosulfonylmethanesulfonamide
PubChem CID54473027
Molecular FormulaC8H14N2O5S2
Molecular Weight282.34 g/mol
Exact Mass282.03
IUPAC NameN-cyclohexyl-N-isocyanatosulfonylmethanesulfonamide
SMILESCS(=O)(=O)N(C1CCCCC1)S(=O)(=O)N=C=O
InChIInChI=1S/C8H14N2O5S2/c1-16(12,13)10(17(14,15)9-7-11)8-5-3-2-4-6-8/h8H,2-6H2,1H3
InChIKeyXJQBABCROWZDAT-UHFFFAOYSA-N
XLogP0.16
TPSA100.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-isocyanatosulfonylmethanesulfonamide?
The IUPAC name of N-cyclohexyl-N-isocyanatosulfonylmethanesulfonamide (CID 54473027) is N-cyclohexyl-N-isocyanatosulfonylmethanesulfonamide.
What is the SMILES notation for N-cyclohexyl-N-isocyanatosulfonylmethanesulfonamide?
The canonical SMILES for N-cyclohexyl-N-isocyanatosulfonylmethanesulfonamide is CS(=O)(=O)N(C1CCCCC1)S(=O)(=O)N=C=O.
What is the InChIKey of N-cyclohexyl-N-isocyanatosulfonylmethanesulfonamide?
The InChIKey is XJQBABCROWZDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O5S2/c1-16(12,13)10(17(14,15)9-7-11)8-5-3-2-4-6-8/h8H,2-6H2,1H3.
What are the key properties of N-cyclohexyl-N-isocyanatosulfonylmethanesulfonamide?
N-cyclohexyl-N-isocyanatosulfonylmethanesulfonamide has a molecular weight of 282.34 g/mol, XLogP of 0.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-isocyanatosulfonylmethanesulfonamide is sourced from PubChem (CID 54473027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).