N-(2-methylsulfanylcyclohexyl)-3-(propylamino)propane-1-sulfonamide

C13H28N2O2S2 — CID 106091395

IUPACN-(2-methylsulfanylcyclohexyl)-3-(propylamino)propane-1-sulfonamide
SMILESCCCNCCCS(=O)(=O)NC1CCCCC1SC
InChIInChI=1S/C13H28N2O2S2/c1-3-9-14-10-6-11-19(16,17)15-12-7-4-5-8-13(12)18-2/h12-15H,3-11H2,1-2H3
InChIKeyCFSINGOLTAYWMV-UHFFFAOYSA-N
MW308.51 g/mol
LogP1.97
Rot. Bonds9

About N-(2-methylsulfanylcyclohexyl)-3-(propylamino)propane-1-sulfonamide

N-(2-methylsulfanylcyclohexyl)-3-(propylamino)propane-1-sulfonamide (PubChem CID 106091395) has the molecular formula C13H28N2O2S2 and a molecular weight of 308.51 g/mol. Its IUPAC name is N-(2-methylsulfanylcyclohexyl)-3-(propylamino)propane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-methylsulfanylcyclohexyl)-3-(propylamino)propane-1-sulfonamide
PubChem CID106091395
Molecular FormulaC13H28N2O2S2
Molecular Weight308.51 g/mol
Exact Mass308.16
IUPAC NameN-(2-methylsulfanylcyclohexyl)-3-(propylamino)propane-1-sulfonamide
SMILESCCCNCCCS(=O)(=O)NC1CCCCC1SC
InChIInChI=1S/C13H28N2O2S2/c1-3-9-14-10-6-11-19(16,17)15-12-7-4-5-8-13(12)18-2/h12-15H,3-11H2,1-2H3
InChIKeyCFSINGOLTAYWMV-UHFFFAOYSA-N
XLogP1.97
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.51
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(2-methylsulfanylcyclohexyl)butane-1-sulfonamide
CID 105055808
N-(2-methylcyclopentyl)-4-(propylamino)butane-1-sulfonamide
CID 106064340
2-methylsulfanyl-N-propylcyclododecan-1-amine
CID 64628691
2-methylsulfanyl-N-(2-methylsulfonylethyl)cyclohexan-1-amine
CID 115714483
N-(2-ethylsulfanylcyclopentyl)ethanesulfonamide
CID 103727787
3-(methylamino)-N-(2-methylcyclopentyl)propane-1-sulfonamide
CID 106064308
N-(2-aminocycloheptyl)butane-1-sulfonamide
CID 63258980
N-(cyclohexylmethyl)-4-(propylamino)butane-1-sulfonamide
CID 106028001
N-(oxan-3-yl)-4-(propylamino)butane-1-sulfonamide
CID 106065335
N-[(1R,2R)-2-aminocyclohexyl]propane-1-sulfonamide
CID 93452968
N-(1,1-dioxothian-3-yl)-4-(propylamino)butane-1-sulfonamide
CID 106065955
N-(2-methylcyclohexyl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 54973998

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanylcyclohexyl)-3-(propylamino)propane-1-sulfonamide?
The IUPAC name of N-(2-methylsulfanylcyclohexyl)-3-(propylamino)propane-1-sulfonamide (CID 106091395) is N-(2-methylsulfanylcyclohexyl)-3-(propylamino)propane-1-sulfonamide.
What is the SMILES notation for N-(2-methylsulfanylcyclohexyl)-3-(propylamino)propane-1-sulfonamide?
The canonical SMILES for N-(2-methylsulfanylcyclohexyl)-3-(propylamino)propane-1-sulfonamide is CCCNCCCS(=O)(=O)NC1CCCCC1SC.
What is the InChIKey of N-(2-methylsulfanylcyclohexyl)-3-(propylamino)propane-1-sulfonamide?
The InChIKey is CFSINGOLTAYWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O2S2/c1-3-9-14-10-6-11-19(16,17)15-12-7-4-5-8-13(12)18-2/h12-15H,3-11H2,1-2H3.
What are the key properties of N-(2-methylsulfanylcyclohexyl)-3-(propylamino)propane-1-sulfonamide?
N-(2-methylsulfanylcyclohexyl)-3-(propylamino)propane-1-sulfonamide has a molecular weight of 308.51 g/mol, XLogP of 1.97, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanylcyclohexyl)-3-(propylamino)propane-1-sulfonamide is sourced from PubChem (CID 106091395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).