(3,4-dimethoxyphenyl)-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonylcarbamic acid

C22H26N2O8S — CID 22713421

IUPAC(3,4-dimethoxyphenyl)-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonylcarbamic acid
SMILESCOc1ccc(N(C(=O)O)S(=O)(=O)c2ccc(N3CCC4(CC3)OCCO4)cc2)cc1OC
InChIInChI=1S/C22H26N2O8S/c1-29-19-8-5-17(15-20(19)30-2)24(21(25)26)33(27,28)18-6-3-16(4-7-18)23-11-9-22(10-12-23)31-13-14-32-22/h3-8,15H,9-14H2,1-2H3,(H,25,26)
InChIKeyKTSKBNBVWGHPDV-UHFFFAOYSA-N
MW478.52 g/mol
LogP2.92
Rot. Bonds6

About (3,4-dimethoxyphenyl)-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonylcarbamic acid

(3,4-dimethoxyphenyl)-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonylcarbamic acid (PubChem CID 22713421) has the molecular formula C22H26N2O8S and a molecular weight of 478.52 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonylcarbamic acid.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonylcarbamic acid
PubChem CID22713421
Molecular FormulaC22H26N2O8S
Molecular Weight478.52 g/mol
Exact Mass478.14
IUPAC Name(3,4-dimethoxyphenyl)-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonylcarbamic acid
SMILESCOc1ccc(N(C(=O)O)S(=O)(=O)c2ccc(N3CCC4(CC3)OCCO4)cc2)cc1OC
InChIInChI=1S/C22H26N2O8S/c1-29-19-8-5-17(15-20(19)30-2)24(21(25)26)33(27,28)18-6-3-16(4-7-18)23-11-9-22(10-12-23)31-13-14-32-22/h3-8,15H,9-14H2,1-2H3,(H,25,26)
InChIKeyKTSKBNBVWGHPDV-UHFFFAOYSA-N
XLogP2.92
TPSA114.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonylcarbamic acid?
The IUPAC name of (3,4-dimethoxyphenyl)-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonylcarbamic acid (CID 22713421) is (3,4-dimethoxyphenyl)-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonylcarbamic acid.
What is the SMILES notation for (3,4-dimethoxyphenyl)-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonylcarbamic acid?
The canonical SMILES for (3,4-dimethoxyphenyl)-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonylcarbamic acid is COc1ccc(N(C(=O)O)S(=O)(=O)c2ccc(N3CCC4(CC3)OCCO4)cc2)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonylcarbamic acid?
The InChIKey is KTSKBNBVWGHPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O8S/c1-29-19-8-5-17(15-20(19)30-2)24(21(25)26)33(27,28)18-6-3-16(4-7-18)23-11-9-22(10-12-23)31-13-14-32-22/h3-8,15H,9-14H2,1-2H3,(H,25,26).
What are the key properties of (3,4-dimethoxyphenyl)-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonylcarbamic acid?
(3,4-dimethoxyphenyl)-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonylcarbamic acid has a molecular weight of 478.52 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonylcarbamic acid is sourced from PubChem (CID 22713421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).