2-[(2-bromophenyl)methyl]-6-butyl-1,2,6-thiadiazocane 1,1-dioxide

C16H25BrN2O2S — CID 46209846

IUPAC2-[(2-bromophenyl)methyl]-6-butyl-1,2,6-thiadiazocane 1,1-dioxide
SMILESCCCCN1CCCN(Cc2ccccc2Br)S(=O)(=O)CC1
InChIInChI=1S/C16H25BrN2O2S/c1-2-3-9-18-10-6-11-19(22(20,21)13-12-18)14-15-7-4-5-8-16(15)17/h4-5,7-8H,2-3,6,9-14H2,1H3
InChIKeyINDJNTJKEVCKSA-UHFFFAOYSA-N
MW389.36 g/mol
LogP3.09
Rot. Bonds5

About 2-[(2-bromophenyl)methyl]-6-butyl-1,2,6-thiadiazocane 1,1-dioxide

2-[(2-bromophenyl)methyl]-6-butyl-1,2,6-thiadiazocane 1,1-dioxide (PubChem CID 46209846) has the molecular formula C16H25BrN2O2S and a molecular weight of 389.36 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methyl]-6-butyl-1,2,6-thiadiazocane 1,1-dioxide.

Molecular Properties

Compound Name2-[(2-bromophenyl)methyl]-6-butyl-1,2,6-thiadiazocane 1,1-dioxide
PubChem CID46209846
Molecular FormulaC16H25BrN2O2S
Molecular Weight389.36 g/mol
Exact Mass388.08
IUPAC Name2-[(2-bromophenyl)methyl]-6-butyl-1,2,6-thiadiazocane 1,1-dioxide
SMILESCCCCN1CCCN(Cc2ccccc2Br)S(=O)(=O)CC1
InChIInChI=1S/C16H25BrN2O2S/c1-2-3-9-18-10-6-11-19(22(20,21)13-12-18)14-15-7-4-5-8-16(15)17/h4-5,7-8H,2-3,6,9-14H2,1H3
InChIKeyINDJNTJKEVCKSA-UHFFFAOYSA-N
XLogP3.09
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2-Bromophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide
CID 24789351
N-[(4-bromophenyl)methyl]-2-[2-(dimethylamino)ethyl-methylamino]ethanesulfonamide
CID 76310307
1-[(2-Bromo-4-fluorophenyl)methyl]-4-methylsulfonylpiperazine
CID 30270179
Methyl 2-[(2-bromophenyl)methyl]-6-butyl-1,1-dioxo-1,2,6-thiadiazocane-4-carboxylate
CID 44602025
N-[2-[(2-bromo-5-fluorophenyl)methylamino]ethyl]ethanesulfonamide
CID 71906873
N-[3-[(2-bromo-5-fluorophenyl)methylamino]propyl]methanesulfonamide
CID 75434778
N-[(4-bromophenyl)methyl]-2-(dimethylamino)ethanesulfonamide
CID 76328428
2-[(2-Bromophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide
CID 53240180
[1-[(3-Bromophenyl)methyl]pyrrolidin-2-yl]methanesulfonamide
CID 71967808
2-[(5-Bromo-2-fluorophenyl)methyl-ethylamino]ethanesulfonamide
CID 72003278
N-[3-[[(1S)-1-(2-bromophenyl)ethyl]amino]propyl]methanesulfonamide
CID 97089049
N-[(1S)-1-(2-bromophenyl)ethyl]-N,2-dimethyl-2-methylsulfonylpropan-1-amine
CID 97329773

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methyl]-6-butyl-1,2,6-thiadiazocane 1,1-dioxide?
The IUPAC name of 2-[(2-bromophenyl)methyl]-6-butyl-1,2,6-thiadiazocane 1,1-dioxide (CID 46209846) is 2-[(2-bromophenyl)methyl]-6-butyl-1,2,6-thiadiazocane 1,1-dioxide.
What is the SMILES notation for 2-[(2-bromophenyl)methyl]-6-butyl-1,2,6-thiadiazocane 1,1-dioxide?
The canonical SMILES for 2-[(2-bromophenyl)methyl]-6-butyl-1,2,6-thiadiazocane 1,1-dioxide is CCCCN1CCCN(Cc2ccccc2Br)S(=O)(=O)CC1.
What is the InChIKey of 2-[(2-bromophenyl)methyl]-6-butyl-1,2,6-thiadiazocane 1,1-dioxide?
The InChIKey is INDJNTJKEVCKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O2S/c1-2-3-9-18-10-6-11-19(22(20,21)13-12-18)14-15-7-4-5-8-16(15)17/h4-5,7-8H,2-3,6,9-14H2,1H3.
What are the key properties of 2-[(2-bromophenyl)methyl]-6-butyl-1,2,6-thiadiazocane 1,1-dioxide?
2-[(2-bromophenyl)methyl]-6-butyl-1,2,6-thiadiazocane 1,1-dioxide has a molecular weight of 389.36 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methyl]-6-butyl-1,2,6-thiadiazocane 1,1-dioxide is sourced from PubChem (CID 46209846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).