N-(3-bromopropyl)-N-cyclobutyl-1,1-dioxothiane-2-carboxamide

C13H22BrNO3S — CID 102872384

IUPACN-(3-bromopropyl)-N-cyclobutyl-1,1-dioxothiane-2-carboxamide
SMILESO=C(C1CCCCS1(=O)=O)N(CCCBr)C1CCC1
InChIInChI=1S/C13H22BrNO3S/c14-8-4-9-15(11-5-3-6-11)13(16)12-7-1-2-10-19(12,17)18/h11-12H,1-10H2
InChIKeyXSCHANYMAYLPHU-UHFFFAOYSA-N
MW352.29 g/mol
LogP2.12
Rot. Bonds5

About N-(3-bromopropyl)-N-cyclobutyl-1,1-dioxothiane-2-carboxamide

N-(3-bromopropyl)-N-cyclobutyl-1,1-dioxothiane-2-carboxamide (PubChem CID 102872384) has the molecular formula C13H22BrNO3S and a molecular weight of 352.29 g/mol. Its IUPAC name is N-(3-bromopropyl)-N-cyclobutyl-1,1-dioxothiane-2-carboxamide.

Molecular Properties

Compound NameN-(3-bromopropyl)-N-cyclobutyl-1,1-dioxothiane-2-carboxamide
PubChem CID102872384
Molecular FormulaC13H22BrNO3S
Molecular Weight352.29 g/mol
Exact Mass351.05
IUPAC NameN-(3-bromopropyl)-N-cyclobutyl-1,1-dioxothiane-2-carboxamide
SMILESO=C(C1CCCCS1(=O)=O)N(CCCBr)C1CCC1
InChIInChI=1S/C13H22BrNO3S/c14-8-4-9-15(11-5-3-6-11)13(16)12-7-1-2-10-19(12,17)18/h11-12H,1-10H2
InChIKeyXSCHANYMAYLPHU-UHFFFAOYSA-N
XLogP2.12
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.29
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromoethyl)-N-methyl-1,1-dioxothiane-2-carboxamide
CID 104522278
N-(2-amino-2-hydroxyiminoethyl)-N-cyclopentyl-1,1-dioxothiane-2-carboxamide
CID 104521816
2-[(1,1-dioxothiane-2-carbonyl)-methylamino]acetic acid
CID 104517408
2-[(1,1-dioxothiane-2-carbonyl)-propylamino]acetic acid
CID 104517504
N-(3-bromopropyl)-N-cyclobutylpropanamide
CID 102872394
N-(3-bromopropyl)-N-cyclobutylbicyclo[2.2.1]heptane-2-carboxamide
CID 102872445
N-(3-bromopropyl)-N-cyclobutyl-5-methyloxolane-2-carboxamide
CID 102872448
N-(3-bromopropyl)-N-cyclobutyl-3-methyloxolane-2-carboxamide
CID 102872191
N-(3-bromopropyl)-N-cyclobutyl-3-cyclopentylpropanamide
CID 102872516
N-[2-(aminomethyl)cyclopentyl]-N-ethyl-1,1-dioxothiane-2-carboxamide
CID 104520754
3-[(1,1-dioxothiane-2-carbonyl)-propan-2-ylamino]propanoic acid
CID 113421832
N-(3-chloropropyl)-1,1-dioxo-N-propan-2-ylthiane-2-carboxamide
CID 104522223

Frequently Asked Questions

What is the IUPAC name of N-(3-bromopropyl)-N-cyclobutyl-1,1-dioxothiane-2-carboxamide?
The IUPAC name of N-(3-bromopropyl)-N-cyclobutyl-1,1-dioxothiane-2-carboxamide (CID 102872384) is N-(3-bromopropyl)-N-cyclobutyl-1,1-dioxothiane-2-carboxamide.
What is the SMILES notation for N-(3-bromopropyl)-N-cyclobutyl-1,1-dioxothiane-2-carboxamide?
The canonical SMILES for N-(3-bromopropyl)-N-cyclobutyl-1,1-dioxothiane-2-carboxamide is O=C(C1CCCCS1(=O)=O)N(CCCBr)C1CCC1.
What is the InChIKey of N-(3-bromopropyl)-N-cyclobutyl-1,1-dioxothiane-2-carboxamide?
The InChIKey is XSCHANYMAYLPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrNO3S/c14-8-4-9-15(11-5-3-6-11)13(16)12-7-1-2-10-19(12,17)18/h11-12H,1-10H2.
What are the key properties of N-(3-bromopropyl)-N-cyclobutyl-1,1-dioxothiane-2-carboxamide?
N-(3-bromopropyl)-N-cyclobutyl-1,1-dioxothiane-2-carboxamide has a molecular weight of 352.29 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromopropyl)-N-cyclobutyl-1,1-dioxothiane-2-carboxamide is sourced from PubChem (CID 102872384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).