N-[3-(tert-butylsulfinylmethyl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

C22H27NO4S — CID 86960863

IUPACN-[3-(tert-butylsulfinylmethyl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESCC(C(=O)Nc1cccc(CS(=O)C(C)(C)C)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H27NO4S/c1-15(17-8-9-19-20(13-17)27-11-10-26-19)21(24)23-18-7-5-6-16(12-18)14-28(25)22(2,3)4/h5-9,12-13,15H,10-11,14H2,1-4H3,(H,23,24)
InChIKeyWHUYWAHPPRIMIL-UHFFFAOYSA-N
MW401.53 g/mol
LogP4.25
Rot. Bonds5

About N-[3-(tert-butylsulfinylmethyl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

N-[3-(tert-butylsulfinylmethyl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (PubChem CID 86960863) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is N-[3-(tert-butylsulfinylmethyl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.

Molecular Properties

Compound NameN-[3-(tert-butylsulfinylmethyl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
PubChem CID86960863
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC NameN-[3-(tert-butylsulfinylmethyl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESCC(C(=O)Nc1cccc(CS(=O)C(C)(C)C)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H27NO4S/c1-15(17-8-9-19-20(13-17)27-11-10-26-19)21(24)23-18-7-5-6-16(12-18)14-28(25)22(2,3)4/h5-9,12-13,15H,10-11,14H2,1-4H3,(H,23,24)
InChIKeyWHUYWAHPPRIMIL-UHFFFAOYSA-N
XLogP4.25
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[3-(tert-butylsulfinylmethyl)phenyl]propanamide
CID 119327234
(2R)-2-[(R)-(3-chlorophenyl)methylsulfinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 95329104
N-[4-(2-cyanopropan-2-yl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 86885722
1-[3-[[(R)-tert-butylsulfinyl]methyl]phenyl]-3-[(1R)-1-cyclopropylethyl]urea
CID 95629055
N-[(4-tert-butylphenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 25222516
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5,5-dimethylhexyl)propanamide
CID 86892024
N-(3-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide
CID 110374384
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanehydrazide
CID 116843838
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-1,1,1-trifluoro-2-methylbutan-2-yl]propanamide
CID 95778446
N-[3-(tert-butylsulfinylmethyl)phenyl]-2-(1-hydroxycyclopentyl)acetamide
CID 111538834
N-[3-(tert-butylsulfinylmethyl)phenyl]morpholine-2-carboxamide
CID 119790021
2-tert-butylsulfinyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylethanamine
CID 64652140

Frequently Asked Questions

What is the IUPAC name of N-[3-(tert-butylsulfinylmethyl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The IUPAC name of N-[3-(tert-butylsulfinylmethyl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (CID 86960863) is N-[3-(tert-butylsulfinylmethyl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.
What is the SMILES notation for N-[3-(tert-butylsulfinylmethyl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The canonical SMILES for N-[3-(tert-butylsulfinylmethyl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is CC(C(=O)Nc1cccc(CS(=O)C(C)(C)C)c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[3-(tert-butylsulfinylmethyl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The InChIKey is WHUYWAHPPRIMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-15(17-8-9-19-20(13-17)27-11-10-26-19)21(24)23-18-7-5-6-16(12-18)14-28(25)22(2,3)4/h5-9,12-13,15H,10-11,14H2,1-4H3,(H,23,24).
What are the key properties of N-[3-(tert-butylsulfinylmethyl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
N-[3-(tert-butylsulfinylmethyl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide has a molecular weight of 401.53 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(tert-butylsulfinylmethyl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is sourced from PubChem (CID 86960863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).