N-[3-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1-phenylmethanesulfonamide

C21H25NO4S — CID 110371346

IUPACN-[3-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1-phenylmethanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)NCCC(c1ccc2c(c1)OCCO2)C1CC1
InChIInChI=1S/C21H25NO4S/c23-27(24,15-16-4-2-1-3-5-16)22-11-10-19(17-6-7-17)18-8-9-20-21(14-18)26-13-12-25-20/h1-5,8-9,14,17,19,22H,6-7,10-13,15H2
InChIKeyYBGZAVFLILFEFK-UHFFFAOYSA-N
MW387.50 g/mol
LogP3.46
Rot. Bonds8

About N-[3-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1-phenylmethanesulfonamide

N-[3-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1-phenylmethanesulfonamide (PubChem CID 110371346) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is N-[3-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1-phenylmethanesulfonamide
PubChem CID110371346
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC NameN-[3-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1-phenylmethanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)NCCC(c1ccc2c(c1)OCCO2)C1CC1
InChIInChI=1S/C21H25NO4S/c23-27(24,15-16-4-2-1-3-5-16)22-11-10-19(17-6-7-17)18-8-9-20-21(14-18)26-13-12-25-20/h1-5,8-9,14,17,19,22H,6-7,10-13,15H2
InChIKeyYBGZAVFLILFEFK-UHFFFAOYSA-N
XLogP3.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-2-phenylethanesulfonamide
CID 110371439
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-phenylmethanesulfonamide
CID 33038839
N-[3-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]cyclopentanecarboxamide
CID 110371304
N-[3-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2,6-dimethoxybenzamide
CID 110371316
N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]methanesulfonamide
CID 110371412
N-(3,3-diphenylpropyl)-1-phenylmethanesulfonamide
CID 19680983
4-(benzenesulfonylmethyl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]benzamide
CID 55921711
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(3-methylphenyl)methanesulfonamide
CID 133230316
3-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(dimethylamino)ethyl]propanamide
CID 110297488
1-benzyl-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]urea
CID 110371399
[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]azanium
CID 6934705
N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine
CID 43490475

Frequently Asked Questions

What is the IUPAC name of N-[3-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[3-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1-phenylmethanesulfonamide (CID 110371346) is N-[3-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[3-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[3-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1-phenylmethanesulfonamide is O=S(=O)(Cc1ccccc1)NCCC(c1ccc2c(c1)OCCO2)C1CC1.
What is the InChIKey of N-[3-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1-phenylmethanesulfonamide?
The InChIKey is YBGZAVFLILFEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S/c23-27(24,15-16-4-2-1-3-5-16)22-11-10-19(17-6-7-17)18-8-9-20-21(14-18)26-13-12-25-20/h1-5,8-9,14,17,19,22H,6-7,10-13,15H2.
What are the key properties of N-[3-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1-phenylmethanesulfonamide?
N-[3-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1-phenylmethanesulfonamide has a molecular weight of 387.50 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 110371346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).