methyl 4-[4-(2-methoxyethoxy)phenyl]sulfonyl-1,4-diazepane-1-carboxylate

C16H24N2O6S — CID 110799109

IUPACmethyl 4-[4-(2-methoxyethoxy)phenyl]sulfonyl-1,4-diazepane-1-carboxylate
SMILESCOCCOc1ccc(S(=O)(=O)N2CCCN(C(=O)OC)CC2)cc1
InChIInChI=1S/C16H24N2O6S/c1-22-12-13-24-14-4-6-15(7-5-14)25(20,21)18-9-3-8-17(10-11-18)16(19)23-2/h4-7H,3,8-13H2,1-2H3
InChIKeyJZOQWMSQSOZJPX-UHFFFAOYSA-N
MW372.44 g/mol
LogP1.17
Rot. Bonds6

About methyl 4-[4-(2-methoxyethoxy)phenyl]sulfonyl-1,4-diazepane-1-carboxylate

methyl 4-[4-(2-methoxyethoxy)phenyl]sulfonyl-1,4-diazepane-1-carboxylate (PubChem CID 110799109) has the molecular formula C16H24N2O6S and a molecular weight of 372.44 g/mol. Its IUPAC name is methyl 4-[4-(2-methoxyethoxy)phenyl]sulfonyl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(2-methoxyethoxy)phenyl]sulfonyl-1,4-diazepane-1-carboxylate
PubChem CID110799109
Molecular FormulaC16H24N2O6S
Molecular Weight372.44 g/mol
Exact Mass372.14
IUPAC Namemethyl 4-[4-(2-methoxyethoxy)phenyl]sulfonyl-1,4-diazepane-1-carboxylate
SMILESCOCCOc1ccc(S(=O)(=O)N2CCCN(C(=O)OC)CC2)cc1
InChIInChI=1S/C16H24N2O6S/c1-22-12-13-24-14-4-6-15(7-5-14)25(20,21)18-9-3-8-17(10-11-18)16(19)23-2/h4-7H,3,8-13H2,1-2H3
InChIKeyJZOQWMSQSOZJPX-UHFFFAOYSA-N
XLogP1.17
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 4-[4-(2-methoxyethoxy)phenyl]sulfonyl-1,4-diazepane-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

methyl 4-(benzenesulfonyl)-1,4-diazepane-1-carboxylate
CID 60575119
1-[4-(2-methoxyethoxy)phenyl]sulfonyl-N-methylpiperidin-3-amine
CID 120715200
(4-butoxyphenyl)-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 33050314
[4-[4-(2-methoxyethoxy)phenyl]sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 30872670
1-[4-(4-ethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110796761
ethyl 4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799188
1-[1-[4-(2-methoxyethoxy)phenyl]sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 119978169
N-propan-2-yl-4-(4-propoxyphenyl)sulfonylpiperazine-1-carboxamide
CID 110811255
4-(2-methoxyethoxy)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 30867520
1-(4-propoxyphenyl)sulfonylpyrrolidine
CID 60755176
methyl 2-(4-piperidin-1-ylsulfonylphenoxy)acetate
CID 1082948
(3R)-1-[4-(2-methoxyethoxy)phenyl]sulfonylpyrrolidin-3-ol
CID 66291408

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2-methoxyethoxy)phenyl]sulfonyl-1,4-diazepane-1-carboxylate?
The IUPAC name of methyl 4-[4-(2-methoxyethoxy)phenyl]sulfonyl-1,4-diazepane-1-carboxylate (CID 110799109) is methyl 4-[4-(2-methoxyethoxy)phenyl]sulfonyl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for methyl 4-[4-(2-methoxyethoxy)phenyl]sulfonyl-1,4-diazepane-1-carboxylate?
The canonical SMILES for methyl 4-[4-(2-methoxyethoxy)phenyl]sulfonyl-1,4-diazepane-1-carboxylate is COCCOc1ccc(S(=O)(=O)N2CCCN(C(=O)OC)CC2)cc1.
What is the InChIKey of methyl 4-[4-(2-methoxyethoxy)phenyl]sulfonyl-1,4-diazepane-1-carboxylate?
The InChIKey is JZOQWMSQSOZJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O6S/c1-22-12-13-24-14-4-6-15(7-5-14)25(20,21)18-9-3-8-17(10-11-18)16(19)23-2/h4-7H,3,8-13H2,1-2H3.
What are the key properties of methyl 4-[4-(2-methoxyethoxy)phenyl]sulfonyl-1,4-diazepane-1-carboxylate?
methyl 4-[4-(2-methoxyethoxy)phenyl]sulfonyl-1,4-diazepane-1-carboxylate has a molecular weight of 372.44 g/mol, XLogP of 1.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2-methoxyethoxy)phenyl]sulfonyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110799109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).