methyl 4-(1,4-diazepan-1-ylsulfonyl)-3-methylbenzoate

C14H20N2O4S — CID 119963560

IUPACmethyl 4-(1,4-diazepan-1-ylsulfonyl)-3-methylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCCNCC2)c(C)c1
InChIInChI=1S/C14H20N2O4S/c1-11-10-12(14(17)20-2)4-5-13(11)21(18,19)16-8-3-6-15-7-9-16/h4-5,10,15H,3,6-9H2,1-2H3
InChIKeySGVIKPIEVGXGMI-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.77
Rot. Bonds3

About methyl 4-(1,4-diazepan-1-ylsulfonyl)-3-methylbenzoate

methyl 4-(1,4-diazepan-1-ylsulfonyl)-3-methylbenzoate (PubChem CID 119963560) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is methyl 4-(1,4-diazepan-1-ylsulfonyl)-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-(1,4-diazepan-1-ylsulfonyl)-3-methylbenzoate
PubChem CID119963560
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Namemethyl 4-(1,4-diazepan-1-ylsulfonyl)-3-methylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCCNCC2)c(C)c1
InChIInChI=1S/C14H20N2O4S/c1-11-10-12(14(17)20-2)4-5-13(11)21(18,19)16-8-3-6-15-7-9-16/h4-5,10,15H,3,6-9H2,1-2H3
InChIKeySGVIKPIEVGXGMI-UHFFFAOYSA-N
XLogP0.77
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-methyl-3-piperazin-1-ylsulfonylbenzoate;hydrochloride
CID 119961823
methyl 3-methyl-4-(3-methylpiperazin-1-yl)sulfonylbenzoate
CID 119982237
3-(1,4-diazepan-1-ylsulfonyl)-4-methylbenzoic acid
CID 61405052
methyl 4-[4-(aminomethyl)piperidin-1-yl]sulfonyl-3-methylbenzoate
CID 119963969
1-[2-methyl-4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane;hydrochloride
CID 120999360
methyl 3-piperazin-1-ylsulfonylbenzoate
CID 39384372
1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963342
methyl 4-(1,4-diazepan-1-ylsulfonylmethyl)benzoate
CID 43173155
1-(2-methyl-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963542
methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-3-methylbenzoate;hydrochloride
CID 119987849
(3S,4S)-1-(4-methoxycarbonyl-2-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104073
3-methyl-4-(piperazin-1-ylsulfonylamino)benzoic acid
CID 61254687

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,4-diazepan-1-ylsulfonyl)-3-methylbenzoate?
The IUPAC name of methyl 4-(1,4-diazepan-1-ylsulfonyl)-3-methylbenzoate (CID 119963560) is methyl 4-(1,4-diazepan-1-ylsulfonyl)-3-methylbenzoate.
What is the SMILES notation for methyl 4-(1,4-diazepan-1-ylsulfonyl)-3-methylbenzoate?
The canonical SMILES for methyl 4-(1,4-diazepan-1-ylsulfonyl)-3-methylbenzoate is COC(=O)c1ccc(S(=O)(=O)N2CCCNCC2)c(C)c1.
What is the InChIKey of methyl 4-(1,4-diazepan-1-ylsulfonyl)-3-methylbenzoate?
The InChIKey is SGVIKPIEVGXGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-11-10-12(14(17)20-2)4-5-13(11)21(18,19)16-8-3-6-15-7-9-16/h4-5,10,15H,3,6-9H2,1-2H3.
What are the key properties of methyl 4-(1,4-diazepan-1-ylsulfonyl)-3-methylbenzoate?
methyl 4-(1,4-diazepan-1-ylsulfonyl)-3-methylbenzoate has a molecular weight of 312.39 g/mol, XLogP of 0.77, 3 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-ylsulfonyl)-3-methylbenzoate is sourced from PubChem (CID 119963560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).