[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate

C25H35ClN2O5S — CID 2463449

IUPAC[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
SMILESCC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)C1
InChIInChI=1S/C25H35ClN2O5S/c1-24(2)13-19-14-25(3,16-24)17-28(19)22(29)15-33-23(30)18-8-9-20(26)21(12-18)34(31,32)27-10-6-4-5-7-11-27/h8-9,12,19H,4-7,10-11,13-17H2,1-3H3/t19-,25-/m1/s1
InChIKeyOIBLLNPXCZNYRT-KBMIEXCESA-N
MW511.08 g/mol
LogP4.49
Rot. Bonds5

About [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate

[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate (PubChem CID 2463449) has the molecular formula C25H35ClN2O5S and a molecular weight of 511.08 g/mol. Its IUPAC name is [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
PubChem CID2463449
Molecular FormulaC25H35ClN2O5S
Molecular Weight511.08 g/mol
Exact Mass510.20
IUPAC Name[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
SMILESCC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)C1
InChIInChI=1S/C25H35ClN2O5S/c1-24(2)13-19-14-25(3,16-24)17-28(19)22(29)15-33-23(30)18-8-9-20(26)21(12-18)34(31,32)27-10-6-4-5-7-11-27/h8-9,12,19H,4-7,10-11,13-17H2,1-3H3/t19-,25-/m1/s1
InChIKeyOIBLLNPXCZNYRT-KBMIEXCESA-N
XLogP4.49
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.08
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate with MolForge

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Related Compounds

[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 7040841
[2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-chlorobenzoate
CID 98297151
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3,5-dichlorobenzoate
CID 2408442
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-tert-butylbenzoate
CID 2354748
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 4877834
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-hydroxybenzoate
CID 2369744
[2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-bromobenzoate
CID 98166180
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-fluorobenzoate
CID 23934326
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 4113260
[2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate
CID 98298038
[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate
CID 2483416
[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-fluorobenzoate
CID 7758828

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate?
The IUPAC name of [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate (CID 2463449) is [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate.
What is the SMILES notation for [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate?
The canonical SMILES for [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate is CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)C1.
What is the InChIKey of [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate?
The InChIKey is OIBLLNPXCZNYRT-KBMIEXCESA-N. The full InChI is InChI=1S/C25H35ClN2O5S/c1-24(2)13-19-14-25(3,16-24)17-28(19)22(29)15-33-23(30)18-8-9-20(26)21(12-18)34(31,32)27-10-6-4-5-7-11-27/h8-9,12,19H,4-7,10-11,13-17H2,1-3H3/t19-,25-/m1/s1.
What are the key properties of [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate?
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate has a molecular weight of 511.08 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate is sourced from PubChem (CID 2463449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).