methyl 2-[(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)sulfonyl]acetate

C13H18N2O4S — CID 107388768

IUPACmethyl 2-[(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)sulfonyl]acetate
SMILESCOC(=O)CS(=O)(=O)N1CC(C)NCc2ccccc21
InChIInChI=1S/C13H18N2O4S/c1-10-8-15(20(17,18)9-13(16)19-2)12-6-4-3-5-11(12)7-14-10/h3-6,10,14H,7-9H2,1-2H3
InChIKeyCGRGJGXOTQFEMU-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.49
Rot. Bonds3

About methyl 2-[(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)sulfonyl]acetate

methyl 2-[(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)sulfonyl]acetate (PubChem CID 107388768) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is methyl 2-[(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)sulfonyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)sulfonyl]acetate
PubChem CID107388768
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Namemethyl 2-[(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)sulfonyl]acetate
SMILESCOC(=O)CS(=O)(=O)N1CC(C)NCc2ccccc21
InChIInChI=1S/C13H18N2O4S/c1-10-8-15(20(17,18)9-13(16)19-2)12-6-4-3-5-11(12)7-14-10/h3-6,10,14H,7-9H2,1-2H3
InChIKeyCGRGJGXOTQFEMU-UHFFFAOYSA-N
XLogP0.49
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)sulfonyl]acetate with MolForge

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Related Compounds

3-methyl-1-methylsulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 107388774
3-methyl-N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-sulfonamide
CID 107388807
2-methylsulfanyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
CID 107388469
3-methyl-N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide
CID 107388759
propan-2-yl 2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)acetate
CID 107389097
1-(2-ethylsulfonylethyl)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 106733427
1-(azetidin-1-yl)-2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
CID 107389144
2,2-dimethyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one
CID 107388590
N-cyclopropyl-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide
CID 107388751
3-methyl-N-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide
CID 107388767
2-cyclohexyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
CID 107388600
1-(1,2-dimethylindol-3-yl)sulfonyl-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 128846377

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)sulfonyl]acetate?
The IUPAC name of methyl 2-[(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)sulfonyl]acetate (CID 107388768) is methyl 2-[(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)sulfonyl]acetate.
What is the SMILES notation for methyl 2-[(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)sulfonyl]acetate?
The canonical SMILES for methyl 2-[(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)sulfonyl]acetate is COC(=O)CS(=O)(=O)N1CC(C)NCc2ccccc21.
What is the InChIKey of methyl 2-[(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)sulfonyl]acetate?
The InChIKey is CGRGJGXOTQFEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-10-8-15(20(17,18)9-13(16)19-2)12-6-4-3-5-11(12)7-14-10/h3-6,10,14H,7-9H2,1-2H3.
What are the key properties of methyl 2-[(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)sulfonyl]acetate?
methyl 2-[(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)sulfonyl]acetate has a molecular weight of 298.36 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)sulfonyl]acetate is sourced from PubChem (CID 107388768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).