methyl 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl-methylamino]propanoate

C12H24N2O4S2 — CID 107271341

IUPACmethyl 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)N1CCSC(C)(C)CC1
InChIInChI=1S/C12H24N2O4S2/c1-12(2)6-8-14(9-10-19-12)20(16,17)13(3)7-5-11(15)18-4/h5-10H2,1-4H3
InChIKeyMZCSTLMYRHRMKJ-UHFFFAOYSA-N
MW324.47 g/mol
LogP0.94
Rot. Bonds5

About methyl 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl-methylamino]propanoate

methyl 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl-methylamino]propanoate (PubChem CID 107271341) has the molecular formula C12H24N2O4S2 and a molecular weight of 324.47 g/mol. Its IUPAC name is methyl 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl-methylamino]propanoate
PubChem CID107271341
Molecular FormulaC12H24N2O4S2
Molecular Weight324.47 g/mol
Exact Mass324.12
IUPAC Namemethyl 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)N1CCSC(C)(C)CC1
InChIInChI=1S/C12H24N2O4S2/c1-12(2)6-8-14(9-10-19-12)20(16,17)13(3)7-5-11(15)18-4/h5-10H2,1-4H3
InChIKeyMZCSTLMYRHRMKJ-UHFFFAOYSA-N
XLogP0.94
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl-methylamino]propanoate 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

methyl 3-[(4-hydroxy-4-methylpiperidin-1-yl)sulfonyl-methylamino]propanoate
CID 81096925
methyl 3-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-methylamino]propanoate
CID 120777156
methyl 3-[(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-methylamino]propanoate
CID 120778948
methyl 3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanoate
CID 107456463
methyl 4-[methyl(morpholin-4-ylsulfonyl)amino]butanoate
CID 54940579
methyl 3-[(3-cyclopropyl-3-hydroxyazetidin-1-yl)sulfonyl-methylamino]propanoate
CID 102685193
methyl 3-[(1,4-dimethylpiperidin-4-yl)methylsulfamoyl-methylamino]propanoate
CID 107163159
methyl 3-[methyl-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]amino]propanoate
CID 106313446
methyl 3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-methylamino]propanoate
CID 114393227
methyl 3-[methyl(piperidin-1-ylsulfamoyl)amino]propanoate
CID 83004152
methyl 3-[methyl-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfamoyl]amino]propanoate
CID 115669280
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]propan-1-ol
CID 107459915

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl-methylamino]propanoate?
The IUPAC name of methyl 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl-methylamino]propanoate (CID 107271341) is methyl 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl-methylamino]propanoate.
What is the SMILES notation for methyl 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl-methylamino]propanoate?
The canonical SMILES for methyl 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl-methylamino]propanoate is COC(=O)CCN(C)S(=O)(=O)N1CCSC(C)(C)CC1.
What is the InChIKey of methyl 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl-methylamino]propanoate?
The InChIKey is MZCSTLMYRHRMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4S2/c1-12(2)6-8-14(9-10-19-12)20(16,17)13(3)7-5-11(15)18-4/h5-10H2,1-4H3.
What are the key properties of methyl 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl-methylamino]propanoate?
methyl 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl-methylamino]propanoate has a molecular weight of 324.47 g/mol, XLogP of 0.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl-methylamino]propanoate is sourced from PubChem (CID 107271341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).