N-methyl-3-[(2,4,4-trimethylcyclohexyl)amino]propane-1-sulfonamide

C13H28N2O2S — CID 86799939

IUPACN-methyl-3-[(2,4,4-trimethylcyclohexyl)amino]propane-1-sulfonamide
SMILESCNS(=O)(=O)CCCNC1CCC(C)(C)CC1C
InChIInChI=1S/C13H28N2O2S/c1-11-10-13(2,3)7-6-12(11)15-8-5-9-18(16,17)14-4/h11-12,14-15H,5-10H2,1-4H3
InChIKeyYRBLQUQCMWXHCS-UHFFFAOYSA-N
MW276.45 g/mol
LogP1.73
Rot. Bonds6

About N-methyl-3-[(2,4,4-trimethylcyclohexyl)amino]propane-1-sulfonamide

N-methyl-3-[(2,4,4-trimethylcyclohexyl)amino]propane-1-sulfonamide (PubChem CID 86799939) has the molecular formula C13H28N2O2S and a molecular weight of 276.45 g/mol. Its IUPAC name is N-methyl-3-[(2,4,4-trimethylcyclohexyl)amino]propane-1-sulfonamide.

Molecular Properties

Compound NameN-methyl-3-[(2,4,4-trimethylcyclohexyl)amino]propane-1-sulfonamide
PubChem CID86799939
Molecular FormulaC13H28N2O2S
Molecular Weight276.45 g/mol
Exact Mass276.19
IUPAC NameN-methyl-3-[(2,4,4-trimethylcyclohexyl)amino]propane-1-sulfonamide
SMILESCNS(=O)(=O)CCCNC1CCC(C)(C)CC1C
InChIInChI=1S/C13H28N2O2S/c1-11-10-13(2,3)7-6-12(11)15-8-5-9-18(16,17)14-4/h11-12,14-15H,5-10H2,1-4H3
InChIKeyYRBLQUQCMWXHCS-UHFFFAOYSA-N
XLogP1.73
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[(2,4,4-trimethylcyclohexyl)amino]propane-1-sulfonamide?
The IUPAC name of N-methyl-3-[(2,4,4-trimethylcyclohexyl)amino]propane-1-sulfonamide (CID 86799939) is N-methyl-3-[(2,4,4-trimethylcyclohexyl)amino]propane-1-sulfonamide.
What is the SMILES notation for N-methyl-3-[(2,4,4-trimethylcyclohexyl)amino]propane-1-sulfonamide?
The canonical SMILES for N-methyl-3-[(2,4,4-trimethylcyclohexyl)amino]propane-1-sulfonamide is CNS(=O)(=O)CCCNC1CCC(C)(C)CC1C.
What is the InChIKey of N-methyl-3-[(2,4,4-trimethylcyclohexyl)amino]propane-1-sulfonamide?
The InChIKey is YRBLQUQCMWXHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O2S/c1-11-10-13(2,3)7-6-12(11)15-8-5-9-18(16,17)14-4/h11-12,14-15H,5-10H2,1-4H3.
What are the key properties of N-methyl-3-[(2,4,4-trimethylcyclohexyl)amino]propane-1-sulfonamide?
N-methyl-3-[(2,4,4-trimethylcyclohexyl)amino]propane-1-sulfonamide has a molecular weight of 276.45 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[(2,4,4-trimethylcyclohexyl)amino]propane-1-sulfonamide is sourced from PubChem (CID 86799939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).