1-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonylamino]-2-ethylcyclohexane-1-carboxylic acid

C22H32N2O6S — CID 70140704

IUPAC1-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonylamino]-2-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCCCC1(NS(=O)(=O)c1ccc(N2CCC3(CC2)OCCO3)cc1)C(=O)O
InChIInChI=1S/C22H32N2O6S/c1-2-17-5-3-4-10-22(17,20(25)26)23-31(27,28)19-8-6-18(7-9-19)24-13-11-21(12-14-24)29-15-16-30-21/h6-9,17,23H,2-5,10-16H2,1H3,(H,25,26)
InChIKeyKUWVEMUAXLLKCP-UHFFFAOYSA-N
MW452.57 g/mol
LogP2.73
Rot. Bonds6

About 1-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonylamino]-2-ethylcyclohexane-1-carboxylic acid

1-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonylamino]-2-ethylcyclohexane-1-carboxylic acid (PubChem CID 70140704) has the molecular formula C22H32N2O6S and a molecular weight of 452.57 g/mol. Its IUPAC name is 1-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonylamino]-2-ethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonylamino]-2-ethylcyclohexane-1-carboxylic acid
PubChem CID70140704
Molecular FormulaC22H32N2O6S
Molecular Weight452.57 g/mol
Exact Mass452.20
IUPAC Name1-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonylamino]-2-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCCCC1(NS(=O)(=O)c1ccc(N2CCC3(CC2)OCCO3)cc1)C(=O)O
InChIInChI=1S/C22H32N2O6S/c1-2-17-5-3-4-10-22(17,20(25)26)23-31(27,28)19-8-6-18(7-9-19)24-13-11-21(12-14-24)29-15-16-30-21/h6-9,17,23H,2-5,10-16H2,1H3,(H,25,26)
InChIKeyKUWVEMUAXLLKCP-UHFFFAOYSA-N
XLogP2.73
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonylamino]-2-ethylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonylamino]-2-ethylcyclohexane-1-carboxylic acid (CID 70140704) is 1-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonylamino]-2-ethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonylamino]-2-ethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonylamino]-2-ethylcyclohexane-1-carboxylic acid is CCC1CCCCC1(NS(=O)(=O)c1ccc(N2CCC3(CC2)OCCO3)cc1)C(=O)O.
What is the InChIKey of 1-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonylamino]-2-ethylcyclohexane-1-carboxylic acid?
The InChIKey is KUWVEMUAXLLKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O6S/c1-2-17-5-3-4-10-22(17,20(25)26)23-31(27,28)19-8-6-18(7-9-19)24-13-11-21(12-14-24)29-15-16-30-21/h6-9,17,23H,2-5,10-16H2,1H3,(H,25,26).
What are the key properties of 1-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonylamino]-2-ethylcyclohexane-1-carboxylic acid?
1-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonylamino]-2-ethylcyclohexane-1-carboxylic acid has a molecular weight of 452.57 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonylamino]-2-ethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 70140704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).