2-bromo-N-(1,4-dithian-2-ylmethyl)-5-(ethylaminomethyl)furan-3-sulfonamide

C12H19BrN2O3S3 — CID 106078422

IUPAC2-bromo-N-(1,4-dithian-2-ylmethyl)-5-(ethylaminomethyl)furan-3-sulfonamide
SMILESCCNCc1cc(S(=O)(=O)NCC2CSCCS2)c(Br)o1
InChIInChI=1S/C12H19BrN2O3S3/c1-2-14-6-9-5-11(12(13)18-9)21(16,17)15-7-10-8-19-3-4-20-10/h5,10,14-15H,2-4,6-8H2,1H3
InChIKeyMOYJFHOOCXEYDJ-UHFFFAOYSA-N
MW415.40 g/mol
LogP2.28
Rot. Bonds7

About 2-bromo-N-(1,4-dithian-2-ylmethyl)-5-(ethylaminomethyl)furan-3-sulfonamide

2-bromo-N-(1,4-dithian-2-ylmethyl)-5-(ethylaminomethyl)furan-3-sulfonamide (PubChem CID 106078422) has the molecular formula C12H19BrN2O3S3 and a molecular weight of 415.40 g/mol. Its IUPAC name is 2-bromo-N-(1,4-dithian-2-ylmethyl)-5-(ethylaminomethyl)furan-3-sulfonamide.

Molecular Properties

Compound Name2-bromo-N-(1,4-dithian-2-ylmethyl)-5-(ethylaminomethyl)furan-3-sulfonamide
PubChem CID106078422
Molecular FormulaC12H19BrN2O3S3
Molecular Weight415.40 g/mol
Exact Mass413.97
IUPAC Name2-bromo-N-(1,4-dithian-2-ylmethyl)-5-(ethylaminomethyl)furan-3-sulfonamide
SMILESCCNCc1cc(S(=O)(=O)NCC2CSCCS2)c(Br)o1
InChIInChI=1S/C12H19BrN2O3S3/c1-2-14-6-9-5-11(12(13)18-9)21(16,17)15-7-10-8-19-3-4-20-10/h5,10,14-15H,2-4,6-8H2,1H3
InChIKeyMOYJFHOOCXEYDJ-UHFFFAOYSA-N
XLogP2.28
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-bromo-5-(ethylaminomethyl)-N-(thian-4-yl)furan-3-sulfonamide
CID 106084419
2-bromo-N-(1,4-dioxan-2-ylmethyl)-5-(ethylaminomethyl)furan-3-sulfonamide
CID 106016690
2,5-dibromo-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide
CID 113253321
2-bromo-5-(ethylaminomethyl)-N-(2-methylsulfanylethyl)furan-3-sulfonamide
CID 114141319
4-bromo-2-chloro-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide
CID 113253324
2-bromo-5-(ethylaminomethyl)-N-(2-methoxy-2-methylpropyl)furan-3-sulfonamide
CID 106079980
2-bromo-5-(ethylaminomethyl)-N-[2-(2-methoxyethoxy)ethyl]furan-3-sulfonamide
CID 106051221
2-bromo-N-(2-butoxyethyl)-5-(ethylaminomethyl)furan-3-sulfonamide
CID 106017578
N-(1,4-dithian-2-ylmethyl)-2-fluorobenzenesulfonamide
CID 115685195
5-(aminomethyl)-N-(1,4-dithian-2-ylmethyl)-2-methylthiophene-3-sulfonamide
CID 106078465
2-chloro-N-(1,4-dithian-2-ylmethyl)-5-(methylaminomethyl)benzenesulfonamide
CID 106078391
2-bromo-5-(ethylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)furan-3-sulfonamide
CID 106013304

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1,4-dithian-2-ylmethyl)-5-(ethylaminomethyl)furan-3-sulfonamide?
The IUPAC name of 2-bromo-N-(1,4-dithian-2-ylmethyl)-5-(ethylaminomethyl)furan-3-sulfonamide (CID 106078422) is 2-bromo-N-(1,4-dithian-2-ylmethyl)-5-(ethylaminomethyl)furan-3-sulfonamide.
What is the SMILES notation for 2-bromo-N-(1,4-dithian-2-ylmethyl)-5-(ethylaminomethyl)furan-3-sulfonamide?
The canonical SMILES for 2-bromo-N-(1,4-dithian-2-ylmethyl)-5-(ethylaminomethyl)furan-3-sulfonamide is CCNCc1cc(S(=O)(=O)NCC2CSCCS2)c(Br)o1.
What is the InChIKey of 2-bromo-N-(1,4-dithian-2-ylmethyl)-5-(ethylaminomethyl)furan-3-sulfonamide?
The InChIKey is MOYJFHOOCXEYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O3S3/c1-2-14-6-9-5-11(12(13)18-9)21(16,17)15-7-10-8-19-3-4-20-10/h5,10,14-15H,2-4,6-8H2,1H3.
What are the key properties of 2-bromo-N-(1,4-dithian-2-ylmethyl)-5-(ethylaminomethyl)furan-3-sulfonamide?
2-bromo-N-(1,4-dithian-2-ylmethyl)-5-(ethylaminomethyl)furan-3-sulfonamide has a molecular weight of 415.40 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1,4-dithian-2-ylmethyl)-5-(ethylaminomethyl)furan-3-sulfonamide is sourced from PubChem (CID 106078422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).