2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide

C18H21N3O4S2 — CID 18591986

IUPAC2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESCCCCN1C(SCC(=O)NCc2ccco2)=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H21N3O4S2/c1-2-3-10-21-15-8-4-5-9-16(15)27(23,24)20-18(21)26-13-17(22)19-12-14-7-6-11-25-14/h4-9,11H,2-3,10,12-13H2,1H3,(H,19,22)
InChIKeyWOETZJQMSNKOHT-UHFFFAOYSA-N
MW407.52 g/mol
LogP2.99
Rot. Bonds7

About 2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide

2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 18591986) has the molecular formula C18H21N3O4S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
PubChem CID18591986
Molecular FormulaC18H21N3O4S2
Molecular Weight407.52 g/mol
Exact Mass407.10
IUPAC Name2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESCCCCN1C(SCC(=O)NCc2ccco2)=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H21N3O4S2/c1-2-3-10-21-15-8-4-5-9-16(15)27(23,24)20-18(21)26-13-17(22)19-12-14-7-6-11-25-14/h4-9,11H,2-3,10,12-13H2,1H3,(H,19,22)
InChIKeyWOETZJQMSNKOHT-UHFFFAOYSA-N
XLogP2.99
TPSA91.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide with MolForge

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Related Compounds

2-[[4,6-bis[[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 3116887
2-[1-(2-ethylphenyl)tetrazol-5-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 6491269
N-(furan-2-ylmethyl)-2-(3-methylquinoxalin-2-yl)sulfanylacetamide
CID 4218299
N-(furan-2-ylmethyl)-2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 860651
N-butyl-N'-(furan-2-ylmethyl)butanediamide
CID 3970511
2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 17407158
N-(furan-2-ylmethyl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
CID 31182177
N-(furan-2-ylmethyl)-2-(4-propanoylphenyl)sulfanylacetamide
CID 82164446
2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-(furan-2-ylmethyl)acetamide
CID 757964
N-(furan-2-ylmethyl)-2-(4-propan-2-ylphenyl)sulfanylacetamide
CID 35062256
2-(4-ethoxyphenyl)sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 9401109
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 1081029

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide (CID 18591986) is 2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide is CCCCN1C(SCC(=O)NCc2ccco2)=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is WOETZJQMSNKOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S2/c1-2-3-10-21-15-8-4-5-9-16(15)27(23,24)20-18(21)26-13-17(22)19-12-14-7-6-11-25-14/h4-9,11H,2-3,10,12-13H2,1H3,(H,19,22).
What are the key properties of 2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?
2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 407.52 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 18591986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).