N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide

C22H28N2O5S — CID 55483478

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
SMILESCc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)NC(C)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H28N2O5S/c1-14(2)11-19(24-30(26,27)18-8-5-15(3)6-9-18)22(25)23-16(4)17-7-10-20-21(12-17)29-13-28-20/h5-10,12,14,16,19,24H,11,13H2,1-4H3,(H,23,25)
InChIKeyQUCSBUITMDMGHB-UHFFFAOYSA-N
MW432.54 g/mol
LogP3.29
Rot. Bonds8

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide

N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide (PubChem CID 55483478) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
PubChem CID55483478
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
SMILESCc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)NC(C)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H28N2O5S/c1-14(2)11-19(24-30(26,27)18-8-5-15(3)6-9-18)22(25)23-16(4)17-7-10-20-21(12-17)29-13-28-20/h5-10,12,14,16,19,24H,11,13H2,1-4H3,(H,23,25)
InChIKeyQUCSBUITMDMGHB-UHFFFAOYSA-N
XLogP3.29
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 55893622
(2R)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylpentanamide
CID 104902772
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-4-ethylbenzenesulfonamide
CID 27516973
(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylpentanamide;hydrochloride
CID 119699886
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 16522037
N-[(2S)-1,1-bis(1,3-benzodioxol-5-yl)-4-hydroxybutan-2-yl]-4-methylbenzenesulfonamide
CID 102467572
(2S)-N-[(1R)-1-(2-fluorophenyl)ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 51857607
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 3643188
(2R)-2-amino-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]propanamide
CID 93043833
(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide
CID 61178173
benzyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 139746707
(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 8897361

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide (CID 55483478) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide is Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)NC(C)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide?
The InChIKey is QUCSBUITMDMGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-14(2)11-19(24-30(26,27)18-8-5-15(3)6-9-18)22(25)23-16(4)17-7-10-20-21(12-17)29-13-28-20/h5-10,12,14,16,19,24H,11,13H2,1-4H3,(H,23,25).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide has a molecular weight of 432.54 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide is sourced from PubChem (CID 55483478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).