N-cyclooctyl-3-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]propanamide

C22H30N2O4S — CID 20939677

IUPACN-cyclooctyl-3-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]propanamide
SMILESO=C(CCS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2)NC1CCCCCCC1
InChIInChI=1S/C22H30N2O4S/c25-20(23-18-6-4-2-1-3-5-7-18)11-13-29(27,28)19-14-16-8-9-21(26)24-12-10-17(15-19)22(16)24/h14-15,18H,1-13H2,(H,23,25)
InChIKeyRWZJNZNUJTVGLU-UHFFFAOYSA-N
MW418.56 g/mol
LogP2.91
Rot. Bonds5

About N-cyclooctyl-3-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]propanamide

N-cyclooctyl-3-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]propanamide (PubChem CID 20939677) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is N-cyclooctyl-3-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]propanamide.

Molecular Properties

Compound NameN-cyclooctyl-3-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]propanamide
PubChem CID20939677
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC NameN-cyclooctyl-3-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]propanamide
SMILESO=C(CCS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2)NC1CCCCCCC1
InChIInChI=1S/C22H30N2O4S/c25-20(23-18-6-4-2-1-3-5-7-18)11-13-29(27,28)19-14-16-8-9-21(26)24-12-10-17(15-19)22(16)24/h14-15,18H,1-13H2,(H,23,25)
InChIKeyRWZJNZNUJTVGLU-UHFFFAOYSA-N
XLogP2.91
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-3-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]propanamide?
The IUPAC name of N-cyclooctyl-3-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]propanamide (CID 20939677) is N-cyclooctyl-3-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]propanamide.
What is the SMILES notation for N-cyclooctyl-3-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]propanamide?
The canonical SMILES for N-cyclooctyl-3-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]propanamide is O=C(CCS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2)NC1CCCCCCC1.
What is the InChIKey of N-cyclooctyl-3-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]propanamide?
The InChIKey is RWZJNZNUJTVGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4S/c25-20(23-18-6-4-2-1-3-5-7-18)11-13-29(27,28)19-14-16-8-9-21(26)24-12-10-17(15-19)22(16)24/h14-15,18H,1-13H2,(H,23,25).
What are the key properties of N-cyclooctyl-3-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]propanamide?
N-cyclooctyl-3-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]propanamide has a molecular weight of 418.56 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclooctyl-3-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]propanamide is sourced from PubChem (CID 20939677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).