2-bromo-5-[2-(3-methylbutoxy)ethylcarbamoyl]furan-3-sulfonyl chloride

C12H17BrClNO5S — CID 65395844

IUPAC2-bromo-5-[2-(3-methylbutoxy)ethylcarbamoyl]furan-3-sulfonyl chloride
SMILESCC(C)CCOCCNC(=O)c1cc(S(=O)(=O)Cl)c(Br)o1
InChIInChI=1S/C12H17BrClNO5S/c1-8(2)3-5-19-6-4-15-12(16)9-7-10(11(13)20-9)21(14,17)18/h7-8H,3-6H2,1-2H3,(H,15,16)
InChIKeyGJNYIUBUBUAVPN-UHFFFAOYSA-N
MW402.69 g/mol
LogP2.76
Rot. Bonds8

About 2-bromo-5-[2-(3-methylbutoxy)ethylcarbamoyl]furan-3-sulfonyl chloride

2-bromo-5-[2-(3-methylbutoxy)ethylcarbamoyl]furan-3-sulfonyl chloride (PubChem CID 65395844) has the molecular formula C12H17BrClNO5S and a molecular weight of 402.69 g/mol. Its IUPAC name is 2-bromo-5-[2-(3-methylbutoxy)ethylcarbamoyl]furan-3-sulfonyl chloride.

Molecular Properties

Compound Name2-bromo-5-[2-(3-methylbutoxy)ethylcarbamoyl]furan-3-sulfonyl chloride
PubChem CID65395844
Molecular FormulaC12H17BrClNO5S
Molecular Weight402.69 g/mol
Exact Mass400.97
IUPAC Name2-bromo-5-[2-(3-methylbutoxy)ethylcarbamoyl]furan-3-sulfonyl chloride
SMILESCC(C)CCOCCNC(=O)c1cc(S(=O)(=O)Cl)c(Br)o1
InChIInChI=1S/C12H17BrClNO5S/c1-8(2)3-5-19-6-4-15-12(16)9-7-10(11(13)20-9)21(14,17)18/h7-8H,3-6H2,1-2H3,(H,15,16)
InChIKeyGJNYIUBUBUAVPN-UHFFFAOYSA-N
XLogP2.76
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.69
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-N-[2-(3-methylbutoxy)ethyl]-4-sulfamoylfuran-2-carboxamide
CID 65387670
2-bromo-5-[(3-methoxy-2-methylpropyl)carbamoyl]furan-3-sulfonyl chloride
CID 65396615
5-bromo-N-(2-butoxyethyl)-4-sulfamoylfuran-2-carboxamide
CID 65388437
2-bromo-5-(1-methoxypropan-2-ylcarbamoyl)furan-3-sulfonyl chloride
CID 65368922
2-bromo-5-(2-cyclopropylpropylcarbamoyl)furan-3-sulfonyl chloride
CID 113476424
5-(2-methoxyethylcarbamoyl)-2-methylfuran-3-sulfonyl chloride
CID 65368796
2-methylpropyl 5-bromo-4-chlorosulfonylfuran-2-carboxylate
CID 65398126
2-bromo-5-(2-methylpentan-3-ylcarbamoyl)furan-3-sulfonyl chloride
CID 65371395
2-bromo-5-(1-cyclopropylpropan-2-ylcarbamoyl)furan-3-sulfonyl chloride
CID 65397451
5-bromo-N-(2-methylbutyl)-4-sulfamoylfuran-2-carboxamide
CID 65388655
5-methyl-3-[2-(3-methylbutoxy)ethylcarbamoyl]-1H-pyrazole-4-sulfonyl chloride
CID 65398721
3-bromo-2-chloro-N-[2-(3-methylbutoxy)ethyl]benzamide
CID 103989334

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[2-(3-methylbutoxy)ethylcarbamoyl]furan-3-sulfonyl chloride?
The IUPAC name of 2-bromo-5-[2-(3-methylbutoxy)ethylcarbamoyl]furan-3-sulfonyl chloride (CID 65395844) is 2-bromo-5-[2-(3-methylbutoxy)ethylcarbamoyl]furan-3-sulfonyl chloride.
What is the SMILES notation for 2-bromo-5-[2-(3-methylbutoxy)ethylcarbamoyl]furan-3-sulfonyl chloride?
The canonical SMILES for 2-bromo-5-[2-(3-methylbutoxy)ethylcarbamoyl]furan-3-sulfonyl chloride is CC(C)CCOCCNC(=O)c1cc(S(=O)(=O)Cl)c(Br)o1.
What is the InChIKey of 2-bromo-5-[2-(3-methylbutoxy)ethylcarbamoyl]furan-3-sulfonyl chloride?
The InChIKey is GJNYIUBUBUAVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClNO5S/c1-8(2)3-5-19-6-4-15-12(16)9-7-10(11(13)20-9)21(14,17)18/h7-8H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 2-bromo-5-[2-(3-methylbutoxy)ethylcarbamoyl]furan-3-sulfonyl chloride?
2-bromo-5-[2-(3-methylbutoxy)ethylcarbamoyl]furan-3-sulfonyl chloride has a molecular weight of 402.69 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[2-(3-methylbutoxy)ethylcarbamoyl]furan-3-sulfonyl chloride is sourced from PubChem (CID 65395844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).