methyl 2-[(2-bromophenyl)methyl]-6-butyl-1,1-dioxo-1,2,6-thiadiazocane-4-carboxylate

C18H27BrN2O4S — CID 44602025

IUPACmethyl 2-[(2-bromophenyl)methyl]-6-butyl-1,1-dioxo-1,2,6-thiadiazocane-4-carboxylate
SMILESCCCCN1CCS(=O)(=O)N(Cc2ccccc2Br)CC(C(=O)OC)C1
InChIInChI=1S/C18H27BrN2O4S/c1-3-4-9-20-10-11-26(23,24)21(14-16(12-20)18(22)25-2)13-15-7-5-6-8-17(15)19/h5-8,16H,3-4,9-14H2,1-2H3
InChIKeyZPJOBNRYVTUMFL-UHFFFAOYSA-N
MW447.40 g/mol
LogP2.49
Rot. Bonds6

About methyl 2-[(2-bromophenyl)methyl]-6-butyl-1,1-dioxo-1,2,6-thiadiazocane-4-carboxylate

methyl 2-[(2-bromophenyl)methyl]-6-butyl-1,1-dioxo-1,2,6-thiadiazocane-4-carboxylate (PubChem CID 44602025) has the molecular formula C18H27BrN2O4S and a molecular weight of 447.40 g/mol. Its IUPAC name is methyl 2-[(2-bromophenyl)methyl]-6-butyl-1,1-dioxo-1,2,6-thiadiazocane-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-bromophenyl)methyl]-6-butyl-1,1-dioxo-1,2,6-thiadiazocane-4-carboxylate
PubChem CID44602025
Molecular FormulaC18H27BrN2O4S
Molecular Weight447.40 g/mol
Exact Mass446.09
IUPAC Namemethyl 2-[(2-bromophenyl)methyl]-6-butyl-1,1-dioxo-1,2,6-thiadiazocane-4-carboxylate
SMILESCCCCN1CCS(=O)(=O)N(Cc2ccccc2Br)CC(C(=O)OC)C1
InChIInChI=1S/C18H27BrN2O4S/c1-3-4-9-20-10-11-26(23,24)21(14-16(12-20)18(22)25-2)13-15-7-5-6-8-17(15)19/h5-8,16H,3-4,9-14H2,1-2H3
InChIKeyZPJOBNRYVTUMFL-UHFFFAOYSA-N
XLogP2.49
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.40
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(2-bromophenyl)methyl]-6-butyl-1,1-dioxo-1,2,6-thiadiazocane-4-carboxylate with MolForge

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Related Compounds

5-[(2-Bromophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide
CID 24789351
1,4-Bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;(2-bromophenyl)methyl-ethyl-dimethylazanium
CID 9961345
Methyl 2-({methyl[(4-bromophenyl)methyl]amino}sulfonyl)acetate
CID 18702043
Ethyl 3-[benzylsulfonyl-[(3-bromophenyl)methyl]amino]propanoate
CID 142796701
2-[(2-Bromophenyl)methyl]-6-butyl-1,2,6-thiadiazocane 1,1-dioxide
CID 46209846
4-[(2-Bromophenyl)methyl-methylsulfamoyl]butanoic acid
CID 54874803
2-[(2-Bromophenyl)methyl-methylsulfamoyl]propanoic acid
CID 54947387
2-[1-(2-Bromophenyl)ethyl-propylsulfamoyl]acetic acid
CID 60950385
3-[1-(2-Bromophenyl)ethyl-propylsulfamoyl]propanoic acid
CID 60950386
3-[(2-Bromophenyl)methyl-methylsulfamoyl]propanoic acid
CID 60953634
2-[(2-Bromophenyl)methyl-methylsulfamoyl]acetic acid
CID 60953635
Methyl 2-[(3-bromophenyl)methyl-methylsulfamoyl]acetate
CID 61416453

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-bromophenyl)methyl]-6-butyl-1,1-dioxo-1,2,6-thiadiazocane-4-carboxylate?
The IUPAC name of methyl 2-[(2-bromophenyl)methyl]-6-butyl-1,1-dioxo-1,2,6-thiadiazocane-4-carboxylate (CID 44602025) is methyl 2-[(2-bromophenyl)methyl]-6-butyl-1,1-dioxo-1,2,6-thiadiazocane-4-carboxylate.
What is the SMILES notation for methyl 2-[(2-bromophenyl)methyl]-6-butyl-1,1-dioxo-1,2,6-thiadiazocane-4-carboxylate?
The canonical SMILES for methyl 2-[(2-bromophenyl)methyl]-6-butyl-1,1-dioxo-1,2,6-thiadiazocane-4-carboxylate is CCCCN1CCS(=O)(=O)N(Cc2ccccc2Br)CC(C(=O)OC)C1.
What is the InChIKey of methyl 2-[(2-bromophenyl)methyl]-6-butyl-1,1-dioxo-1,2,6-thiadiazocane-4-carboxylate?
The InChIKey is ZPJOBNRYVTUMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN2O4S/c1-3-4-9-20-10-11-26(23,24)21(14-16(12-20)18(22)25-2)13-15-7-5-6-8-17(15)19/h5-8,16H,3-4,9-14H2,1-2H3.
What are the key properties of methyl 2-[(2-bromophenyl)methyl]-6-butyl-1,1-dioxo-1,2,6-thiadiazocane-4-carboxylate?
methyl 2-[(2-bromophenyl)methyl]-6-butyl-1,1-dioxo-1,2,6-thiadiazocane-4-carboxylate has a molecular weight of 447.40 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-bromophenyl)methyl]-6-butyl-1,1-dioxo-1,2,6-thiadiazocane-4-carboxylate is sourced from PubChem (CID 44602025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).