N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanamide

C26H28N2O6S — CID 17490574

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanamide
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc(OC(C)C(=O)NCc3ccc4c(c3)OCO4)cc2)cc1C
InChIInChI=1S/C26H28N2O6S/c1-17-5-11-23(13-18(17)2)35(30,31)28(4)21-7-9-22(10-8-21)34-19(3)26(29)27-15-20-6-12-24-25(14-20)33-16-32-24/h5-14,19H,15-16H2,1-4H3,(H,27,29)
InChIKeyWDNACOVVSKSYAS-UHFFFAOYSA-N
MW496.59 g/mol
LogP3.94
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanamide (PubChem CID 17490574) has the molecular formula C26H28N2O6S and a molecular weight of 496.59 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanamide
PubChem CID17490574
Molecular FormulaC26H28N2O6S
Molecular Weight496.59 g/mol
Exact Mass496.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanamide
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc(OC(C)C(=O)NCc3ccc4c(c3)OCO4)cc2)cc1C
InChIInChI=1S/C26H28N2O6S/c1-17-5-11-23(13-18(17)2)35(30,31)28(4)21-7-9-22(10-8-21)34-19(3)26(29)27-15-20-6-12-24-25(14-20)33-16-32-24/h5-14,19H,15-16H2,1-4H3,(H,27,29)
InChIKeyWDNACOVVSKSYAS-UHFFFAOYSA-N
XLogP3.94
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenoxy)propanamide
CID 4615514
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-propanoylphenoxy)propanamide
CID 8604764
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-3,5-dimethylphenoxy)propanamide
CID 1306650
2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanoic acid
CID 16775125
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanophenoxy)propanamide
CID 7858145
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dimethylphenoxy)butanamide
CID 92676118
(2S)-2-(1,3-benzodioxol-5-yloxy)-N-[(4-methoxyphenyl)methyl]propanamide
CID 2126779
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8866127
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-(4-chlorophenoxy)propanoate
CID 8866136
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propanamide
CID 17490684
3-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 45396767
(2R)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 100665567

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanamide (CID 17490574) is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanamide is Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(C)C(=O)NCc3ccc4c(c3)OCO4)cc2)cc1C.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanamide?
The InChIKey is WDNACOVVSKSYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O6S/c1-17-5-11-23(13-18(17)2)35(30,31)28(4)21-7-9-22(10-8-21)34-19(3)26(29)27-15-20-6-12-24-25(14-20)33-16-32-24/h5-14,19H,15-16H2,1-4H3,(H,27,29).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanamide has a molecular weight of 496.59 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanamide is sourced from PubChem (CID 17490574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).