5-(3-bromopropylsulfonimidoyl)-N-methylfuran-2-carboxamide

C9H13BrN2O3S — CID 167085994

IUPAC5-(3-bromopropylsulfonimidoyl)-N-methylfuran-2-carboxamide
SMILES[H]N=S(=O)(CCCBr)c1ccc(C(=O)NC)o1
InChIInChI=1S/C9H13BrN2O3S/c1-12-9(13)7-3-4-8(15-7)16(11,14)6-2-5-10/h3-4,11H,2,5-6H2,1H3,(H,12,13)
InChIKeyYSMWIRSAGRXRKY-UHFFFAOYSA-N
MW309.19 g/mol
LogP1.83
Rot. Bonds5

About 5-(3-bromopropylsulfonimidoyl)-N-methylfuran-2-carboxamide

5-(3-bromopropylsulfonimidoyl)-N-methylfuran-2-carboxamide (PubChem CID 167085994) has the molecular formula C9H13BrN2O3S and a molecular weight of 309.19 g/mol. Its IUPAC name is 5-(3-bromopropylsulfonimidoyl)-N-methylfuran-2-carboxamide.

Molecular Properties

Compound Name5-(3-bromopropylsulfonimidoyl)-N-methylfuran-2-carboxamide
PubChem CID167085994
Molecular FormulaC9H13BrN2O3S
Molecular Weight309.19 g/mol
Exact Mass307.98
IUPAC Name5-(3-bromopropylsulfonimidoyl)-N-methylfuran-2-carboxamide
SMILES[H]N=S(=O)(CCCBr)c1ccc(C(=O)NC)o1
InChIInChI=1S/C9H13BrN2O3S/c1-12-9(13)7-3-4-8(15-7)16(11,14)6-2-5-10/h3-4,11H,2,5-6H2,1H3,(H,12,13)
InChIKeyYSMWIRSAGRXRKY-UHFFFAOYSA-N
XLogP1.83
TPSA83.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.19
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-5-methylsulfonylfuran-2-carboxamide
CID 126970956
5-tert-butylsulfonyl-N-methylfuran-2-carboxamide
CID 167085861
5-ethyl-N-methylfuran-2-carboxamide
CID 60751451
N-(ethylaminomethyl)-5-methylsulfonylfuran-2-carboxamide
CID 167081500
N-(4-acetamidophenyl)-5-methylsulfonylfuran-2-carboxamide
CID 155412686
N-(2-methylsulfanylethyl)-5-methylsulfonylfuran-2-carboxamide
CID 86944148
N-butyl-5-sulfamoylfuran-2-carboxamide
CID 47175951
N-[4-(2-methylpropanoylamino)phenyl]-5-(methylsulfamoyl)furan-2-carboxamide
CID 46430489
5-tert-butyl-N-methylfuran-2-carboxamide
CID 59304326
N-methyl-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 60637044
N-methyl-5-(phenoxymethyl)furan-2-carboxamide
CID 7678218
N-[2-(ethylamino)ethyl]-5-(methylsulfamoyl)furan-2-carboxamide
CID 119509422

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromopropylsulfonimidoyl)-N-methylfuran-2-carboxamide?
The IUPAC name of 5-(3-bromopropylsulfonimidoyl)-N-methylfuran-2-carboxamide (CID 167085994) is 5-(3-bromopropylsulfonimidoyl)-N-methylfuran-2-carboxamide.
What is the SMILES notation for 5-(3-bromopropylsulfonimidoyl)-N-methylfuran-2-carboxamide?
The canonical SMILES for 5-(3-bromopropylsulfonimidoyl)-N-methylfuran-2-carboxamide is [H]N=S(=O)(CCCBr)c1ccc(C(=O)NC)o1.
What is the InChIKey of 5-(3-bromopropylsulfonimidoyl)-N-methylfuran-2-carboxamide?
The InChIKey is YSMWIRSAGRXRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O3S/c1-12-9(13)7-3-4-8(15-7)16(11,14)6-2-5-10/h3-4,11H,2,5-6H2,1H3,(H,12,13).
What are the key properties of 5-(3-bromopropylsulfonimidoyl)-N-methylfuran-2-carboxamide?
5-(3-bromopropylsulfonimidoyl)-N-methylfuran-2-carboxamide has a molecular weight of 309.19 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromopropylsulfonimidoyl)-N-methylfuran-2-carboxamide is sourced from PubChem (CID 167085994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).