N-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-3-methylcyclohexyl]-N-ethylmethanesulfonamide

C18H33NO6S2 — CID 140637762

IUPACN-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-3-methylcyclohexyl]-N-ethylmethanesulfonamide
SMILESCCN(C1CCC(S(=O)(=O)C2CCC3OCCOC3C2)C(C)C1)S(C)(=O)=O
InChIInChI=1S/C18H33NO6S2/c1-4-19(26(3,20)21)14-5-8-18(13(2)11-14)27(22,23)15-6-7-16-17(12-15)25-10-9-24-16/h13-18H,4-12H2,1-3H3
InChIKeyXLXGMQTZQWLULT-UHFFFAOYSA-N
MW423.60 g/mol
LogP1.58
Rot. Bonds5

About N-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-3-methylcyclohexyl]-N-ethylmethanesulfonamide

N-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-3-methylcyclohexyl]-N-ethylmethanesulfonamide (PubChem CID 140637762) has the molecular formula C18H33NO6S2 and a molecular weight of 423.60 g/mol. Its IUPAC name is N-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-3-methylcyclohexyl]-N-ethylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-3-methylcyclohexyl]-N-ethylmethanesulfonamide
PubChem CID140637762
Molecular FormulaC18H33NO6S2
Molecular Weight423.60 g/mol
Exact Mass423.17
IUPAC NameN-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-3-methylcyclohexyl]-N-ethylmethanesulfonamide
SMILESCCN(C1CCC(S(=O)(=O)C2CCC3OCCOC3C2)C(C)C1)S(C)(=O)=O
InChIInChI=1S/C18H33NO6S2/c1-4-19(26(3,20)21)14-5-8-18(13(2)11-14)27(22,23)15-6-7-16-17(12-15)25-10-9-24-16/h13-18H,4-12H2,1-3H3
InChIKeyXLXGMQTZQWLULT-UHFFFAOYSA-N
XLogP1.58
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-3-methylcyclohexyl]-N-ethylmethanesulfonamide?
The IUPAC name of N-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-3-methylcyclohexyl]-N-ethylmethanesulfonamide (CID 140637762) is N-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-3-methylcyclohexyl]-N-ethylmethanesulfonamide.
What is the SMILES notation for N-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-3-methylcyclohexyl]-N-ethylmethanesulfonamide?
The canonical SMILES for N-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-3-methylcyclohexyl]-N-ethylmethanesulfonamide is CCN(C1CCC(S(=O)(=O)C2CCC3OCCOC3C2)C(C)C1)S(C)(=O)=O.
What is the InChIKey of N-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-3-methylcyclohexyl]-N-ethylmethanesulfonamide?
The InChIKey is XLXGMQTZQWLULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO6S2/c1-4-19(26(3,20)21)14-5-8-18(13(2)11-14)27(22,23)15-6-7-16-17(12-15)25-10-9-24-16/h13-18H,4-12H2,1-3H3.
What are the key properties of N-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-3-methylcyclohexyl]-N-ethylmethanesulfonamide?
N-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-3-methylcyclohexyl]-N-ethylmethanesulfonamide has a molecular weight of 423.60 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-3-methylcyclohexyl]-N-ethylmethanesulfonamide is sourced from PubChem (CID 140637762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).