tert-butyl (3S)-4-(4-chloroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazocane-1-carboxylate

C21H28ClN3O4S — CID 59684351

IUPACtert-butyl (3S)-4-(4-chloroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazocane-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCCCN1S(=O)(=O)c1cccc2cncc(Cl)c12
InChIInChI=1S/C21H28ClN3O4S/c1-15-14-24(20(26)29-21(2,3)4)10-5-6-11-25(15)30(27,28)18-9-7-8-16-12-23-13-17(22)19(16)18/h7-9,12-13,15H,5-6,10-11,14H2,1-4H3/t15-/m0/s1
InChIKeyABXYHBJOBYSTDB-HNNXBMFYSA-N
MW453.99 g/mol
LogP4.30
Rot. Bonds2

About tert-butyl (3S)-4-(4-chloroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazocane-1-carboxylate

tert-butyl (3S)-4-(4-chloroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazocane-1-carboxylate (PubChem CID 59684351) has the molecular formula C21H28ClN3O4S and a molecular weight of 453.99 g/mol. Its IUPAC name is tert-butyl (3S)-4-(4-chloroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazocane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-(4-chloroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazocane-1-carboxylate
PubChem CID59684351
Molecular FormulaC21H28ClN3O4S
Molecular Weight453.99 g/mol
Exact Mass453.15
IUPAC Nametert-butyl (3S)-4-(4-chloroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazocane-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCCCN1S(=O)(=O)c1cccc2cncc(Cl)c12
InChIInChI=1S/C21H28ClN3O4S/c1-15-14-24(20(26)29-21(2,3)4)10-5-6-11-25(15)30(27,28)18-9-7-8-16-12-23-13-17(22)19(16)18/h7-9,12-13,15H,5-6,10-11,14H2,1-4H3/t15-/m0/s1
InChIKeyABXYHBJOBYSTDB-HNNXBMFYSA-N
XLogP4.30
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.99
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3S)-4-(4-chloroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazocane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (4S)-4-methyl-3-(4-methylisoquinolin-5-yl)sulfonylimidazolidine-1-carboxylate
CID 59684337
tert-butyl (3R)-4-(azecin-6-ylsulfonyl)-3-methyl-1,4-diazocane-1-carboxylate
CID 162489821
tert-butyl N-[1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepane-1-carbonyl]cyclopropyl]carbamate
CID 70949219
2-amino-1-[(3S)-3-methyl-4-(4-(113C)methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 71609540
tert-butyl (4R)-5-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-2-methyl-4-(methylamino)-5-oxopentanoate
CID 71032081
tert-butyl N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-N-methylcarbamate
CID 67245481
2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]prop-2-en-1-one
CID 89301005
tert-butyl N-[2-[[1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]amino]-2-oxoethyl]carbamate
CID 67243830
tert-butyl N-[2-[[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]amino]-2-oxoethyl]carbamate
CID 67243828
(2R)-2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 11976409
tert-butyl (3S)-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 71317215
tert-butyl (3R)-4-[(2,6-dichlorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate
CID 97177214

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-(4-chloroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazocane-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-(4-chloroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazocane-1-carboxylate (CID 59684351) is tert-butyl (3S)-4-(4-chloroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazocane-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-(4-chloroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazocane-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-(4-chloroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazocane-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCCCN1S(=O)(=O)c1cccc2cncc(Cl)c12.
What is the InChIKey of tert-butyl (3S)-4-(4-chloroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazocane-1-carboxylate?
The InChIKey is ABXYHBJOBYSTDB-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H28ClN3O4S/c1-15-14-24(20(26)29-21(2,3)4)10-5-6-11-25(15)30(27,28)18-9-7-8-16-12-23-13-17(22)19(16)18/h7-9,12-13,15H,5-6,10-11,14H2,1-4H3/t15-/m0/s1.
What are the key properties of tert-butyl (3S)-4-(4-chloroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazocane-1-carboxylate?
tert-butyl (3S)-4-(4-chloroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazocane-1-carboxylate has a molecular weight of 453.99 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-(4-chloroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazocane-1-carboxylate is sourced from PubChem (CID 59684351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).