methyl 4-(1,4-diazepan-1-ylsulfonylmethyl)benzoate

C14H20N2O4S — CID 43173155

IUPACmethyl 4-(1,4-diazepan-1-ylsulfonylmethyl)benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)N2CCCNCC2)cc1
InChIInChI=1S/C14H20N2O4S/c1-20-14(17)13-5-3-12(4-6-13)11-21(18,19)16-9-2-7-15-8-10-16/h3-6,15H,2,7-11H2,1H3
InChIKeyBQXKWXAXIXABNI-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.60
Rot. Bonds4

About methyl 4-(1,4-diazepan-1-ylsulfonylmethyl)benzoate

methyl 4-(1,4-diazepan-1-ylsulfonylmethyl)benzoate (PubChem CID 43173155) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is methyl 4-(1,4-diazepan-1-ylsulfonylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(1,4-diazepan-1-ylsulfonylmethyl)benzoate
PubChem CID43173155
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Namemethyl 4-(1,4-diazepan-1-ylsulfonylmethyl)benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)N2CCCNCC2)cc1
InChIInChI=1S/C14H20N2O4S/c1-20-14(17)13-5-3-12(4-6-13)11-21(18,19)16-9-2-7-15-8-10-16/h3-6,15H,2,7-11H2,1H3
InChIKeyBQXKWXAXIXABNI-UHFFFAOYSA-N
XLogP0.60
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]sulfonylmethyl]benzoate
CID 28635499
methyl 4-(1,4-diazepan-1-ylsulfonyl)-3-methylbenzoate
CID 119963560
1-[(3-methoxyphenyl)methylsulfonyl]-1,4-diazepane
CID 119963242
methyl 4-[(4-benzhydrylpiperazin-1-yl)sulfonylmethyl]benzoate
CID 92682652
methyl 2-(piperazin-1-ylsulfonylmethyl)benzoate
CID 119961744
methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylmethyl)benzoate
CID 46778180
methyl 4-[[4-(morpholin-4-ylsulfonylmethyl)benzoyl]amino]benzoate
CID 92676862
4-(piperidin-1-ylsulfonylmethyl)-N-propan-2-ylbenzamide
CID 53286074
methyl 4-[[(3R)-piperidin-3-yl]sulfamoylmethyl]benzoate
CID 104645715
N-(4-methoxyphenyl)-4-(piperidin-1-ylsulfonylmethyl)benzamide
CID 46778377
3-(piperazin-1-ylsulfonylmethyl)benzoic acid
CID 61405271
N-[2-(4-methoxyphenyl)ethyl]-4-(pyrrolidin-1-ylsulfonylmethyl)benzamide
CID 99959532

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,4-diazepan-1-ylsulfonylmethyl)benzoate?
The IUPAC name of methyl 4-(1,4-diazepan-1-ylsulfonylmethyl)benzoate (CID 43173155) is methyl 4-(1,4-diazepan-1-ylsulfonylmethyl)benzoate.
What is the SMILES notation for methyl 4-(1,4-diazepan-1-ylsulfonylmethyl)benzoate?
The canonical SMILES for methyl 4-(1,4-diazepan-1-ylsulfonylmethyl)benzoate is COC(=O)c1ccc(CS(=O)(=O)N2CCCNCC2)cc1.
What is the InChIKey of methyl 4-(1,4-diazepan-1-ylsulfonylmethyl)benzoate?
The InChIKey is BQXKWXAXIXABNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-20-14(17)13-5-3-12(4-6-13)11-21(18,19)16-9-2-7-15-8-10-16/h3-6,15H,2,7-11H2,1H3.
What are the key properties of methyl 4-(1,4-diazepan-1-ylsulfonylmethyl)benzoate?
methyl 4-(1,4-diazepan-1-ylsulfonylmethyl)benzoate has a molecular weight of 312.39 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,4-diazepan-1-ylsulfonylmethyl)benzoate is sourced from PubChem (CID 43173155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).