N-[1-(1,3-benzodioxol-5-yl)ethyl]butane-1-sulfonamide

C13H19NO4S — CID 22773283

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NC(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H19NO4S/c1-3-4-7-19(15,16)14-10(2)11-5-6-12-13(8-11)18-9-17-12/h5-6,8,10,14H,3-4,7,9H2,1-2H3
InChIKeyHXCWQRCPTORHTC-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.20
Rot. Bonds6

About N-[1-(1,3-benzodioxol-5-yl)ethyl]butane-1-sulfonamide

N-[1-(1,3-benzodioxol-5-yl)ethyl]butane-1-sulfonamide (PubChem CID 22773283) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]butane-1-sulfonamide
PubChem CID22773283
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NC(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H19NO4S/c1-3-4-7-19(15,16)14-10(2)11-5-6-12-13(8-11)18-9-17-12/h5-6,8,10,14H,3-4,7,9H2,1-2H3
InChIKeyHXCWQRCPTORHTC-UHFFFAOYSA-N
XLogP2.20
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)ethyl]ethanesulfonamide
CID 22773282
3-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propane-1-sulfonamide
CID 60959785
2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]ethanesulfonamide
CID 107651412
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-4-ethylbenzenesulfonamide
CID 27516973
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-butylurea
CID 27459871
N-[(1S)-1-(4-propylphenyl)ethyl]butane-1-sulfonamide
CID 26001989
N-[1-(1,3-benzodioxol-5-yl)ethyl]-5-methylthiophene-2-sulfonamide
CID 42933754
(1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine
CID 118697739
1-(1,3-benzodioxol-5-yl)-N-methylethanamine
CID 6424509
3-(1,3-benzodioxol-5-yloxy)-N-[(2S)-butan-2-yl]propane-1-sulfonamide
CID 25280640
N-[1-(1,3-benzodioxol-5-yl)ethyl]piperazine-1-sulfonamide
CID 61253703
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluorobenzenesulfonamide
CID 18141997

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]butane-1-sulfonamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]butane-1-sulfonamide (CID 22773283) is N-[1-(1,3-benzodioxol-5-yl)ethyl]butane-1-sulfonamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]butane-1-sulfonamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]butane-1-sulfonamide is CCCCS(=O)(=O)NC(C)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]butane-1-sulfonamide?
The InChIKey is HXCWQRCPTORHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-3-4-7-19(15,16)14-10(2)11-5-6-12-13(8-11)18-9-17-12/h5-6,8,10,14H,3-4,7,9H2,1-2H3.
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]butane-1-sulfonamide?
N-[1-(1,3-benzodioxol-5-yl)ethyl]butane-1-sulfonamide has a molecular weight of 285.37 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]butane-1-sulfonamide is sourced from PubChem (CID 22773283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).