methyl 4-(benzenesulfonyl)-1,4-diazepane-1-carboxylate

C13H18N2O4S — CID 60575119

IUPACmethyl 4-(benzenesulfonyl)-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C13H18N2O4S/c1-19-13(16)14-8-5-9-15(11-10-14)20(17,18)12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3
InChIKeySYCGSJNHPCNYPL-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.15
Rot. Bonds2

About methyl 4-(benzenesulfonyl)-1,4-diazepane-1-carboxylate

methyl 4-(benzenesulfonyl)-1,4-diazepane-1-carboxylate (PubChem CID 60575119) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is methyl 4-(benzenesulfonyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(benzenesulfonyl)-1,4-diazepane-1-carboxylate
PubChem CID60575119
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Namemethyl 4-(benzenesulfonyl)-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C13H18N2O4S/c1-19-13(16)14-8-5-9-15(11-10-14)20(17,18)12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3
InChIKeySYCGSJNHPCNYPL-UHFFFAOYSA-N
XLogP1.15
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-(benzenesulfonyl)-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-[4-(2-methoxyethoxy)phenyl]sulfonyl-1,4-diazepane-1-carboxylate
CID 110799109
4-(benzenesulfonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110811945
1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110797764
1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-2-(methylamino)ethanone
CID 119748126
phenyl 4-(3-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799319
methyl 4-(2-phenylethylsulfonyl)-1,4-diazepane-1-carboxylate
CID 110799069
2-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]ethanone
CID 98781730
1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 110797383
3-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]propan-1-one
CID 119302930
methyl 4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799101
4-(benzenesulfonyl)-N-(methoxymethyl)piperazine-1-carboxamide
CID 108893693
ethyl 4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799188

Frequently Asked Questions

What is the IUPAC name of methyl 4-(benzenesulfonyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of methyl 4-(benzenesulfonyl)-1,4-diazepane-1-carboxylate (CID 60575119) is methyl 4-(benzenesulfonyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for methyl 4-(benzenesulfonyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for methyl 4-(benzenesulfonyl)-1,4-diazepane-1-carboxylate is COC(=O)N1CCCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of methyl 4-(benzenesulfonyl)-1,4-diazepane-1-carboxylate?
The InChIKey is SYCGSJNHPCNYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-19-13(16)14-8-5-9-15(11-10-14)20(17,18)12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3.
What are the key properties of methyl 4-(benzenesulfonyl)-1,4-diazepane-1-carboxylate?
methyl 4-(benzenesulfonyl)-1,4-diazepane-1-carboxylate has a molecular weight of 298.36 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(benzenesulfonyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 60575119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).