N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide

C22H26N2O6S — CID 39966777

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H26N2O6S/c25-22(23-10-9-18-3-7-20-21(15-18)30-16-29-20)8-4-17-1-5-19(6-2-17)31(26,27)24-11-13-28-14-12-24/h1-3,5-7,15H,4,8-14,16H2,(H,23,25)
InChIKeyFQQMCNBQFMCGDI-UHFFFAOYSA-N
MW446.53 g/mol
LogP1.73
Rot. Bonds8

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide

N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide (PubChem CID 39966777) has the molecular formula C22H26N2O6S and a molecular weight of 446.53 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
PubChem CID39966777
Molecular FormulaC22H26N2O6S
Molecular Weight446.53 g/mol
Exact Mass446.15
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H26N2O6S/c25-22(23-10-9-18-3-7-20-21(15-18)30-16-29-20)8-4-17-1-5-19(6-2-17)31(26,27)24-11-13-28-14-12-24/h1-3,5-7,15H,4,8-14,16H2,(H,23,25)
InChIKeyFQQMCNBQFMCGDI-UHFFFAOYSA-N
XLogP1.73
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[2-(1,3-benzodioxol-5-yl)ethyl]phenyl]sulfonylmorpholine
CID 162418217
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 26911264
N-[2-(4-morpholin-4-ylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 30125752
3-(4-morpholin-4-ylsulfonylphenyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]propanamide
CID 43875203
2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 5169577
N-[2-(1,3-benzodioxol-5-yl)ethyl]morpholine-4-carboxamide
CID 34673472
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-benzodioxol-5-yl)propanamide
CID 17473344
N-[3-(4-methoxyphenyl)propyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 55921189
N-[4-(4-methylpiperazin-1-yl)butyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 55656769
3-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanamide
CID 42030306
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 24554821
N-(4-morpholin-4-ylbutyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 55742177

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide (CID 39966777) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide is O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide?
The InChIKey is FQQMCNBQFMCGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6S/c25-22(23-10-9-18-3-7-20-21(15-18)30-16-29-20)8-4-17-1-5-19(6-2-17)31(26,27)24-11-13-28-14-12-24/h1-3,5-7,15H,4,8-14,16H2,(H,23,25).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide has a molecular weight of 446.53 g/mol, XLogP of 1.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 39966777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).