N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-tert-butylphenyl)sulfonylamino]propanamide

C22H28N2O5S — CID 24610211

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-tert-butylphenyl)sulfonylamino]propanamide
SMILESCC(NC(=O)CCNS(=O)(=O)c1ccc(C(C)(C)C)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H28N2O5S/c1-15(16-5-10-19-20(13-16)29-14-28-19)24-21(25)11-12-23-30(26,27)18-8-6-17(7-9-18)22(2,3)4/h5-10,13,15,23H,11-12,14H2,1-4H3,(H,24,25)
InChIKeyPXHVTBVEAQSHGR-UHFFFAOYSA-N
MW432.54 g/mol
LogP3.26
Rot. Bonds7

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-tert-butylphenyl)sulfonylamino]propanamide

N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-tert-butylphenyl)sulfonylamino]propanamide (PubChem CID 24610211) 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]-3-[(4-tert-butylphenyl)sulfonylamino]propanamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-tert-butylphenyl)sulfonylamino]propanamide
PubChem CID24610211
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-tert-butylphenyl)sulfonylamino]propanamide
SMILESCC(NC(=O)CCNS(=O)(=O)c1ccc(C(C)(C)C)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H28N2O5S/c1-15(16-5-10-19-20(13-16)29-14-28-19)24-21(25)11-12-23-30(26,27)18-8-6-17(7-9-18)22(2,3)4/h5-10,13,15,23H,11-12,14H2,1-4H3,(H,24,25)
InChIKeyPXHVTBVEAQSHGR-UHFFFAOYSA-N
XLogP3.26
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-acetylphenyl)sulfonylamino]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide
CID 41259437
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(propan-2-ylamino)propanamide
CID 60853625
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-chlorophenyl)sulfonylpropanamide
CID 42896436
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(cyclopropylamino)propanamide
CID 60868181
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chloroacetamide
CID 3554698
5-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-5-oxopentanoic acid
CID 39853266
N-(4-tert-butylphenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 24639179
N-[1-(3,4-difluorophenyl)ethyl]-3-[(4-fluorophenyl)sulfonylamino]propanamide
CID 24545638
3-[(4-chlorophenyl)sulfonylamino]-N-[(1R)-1-(3,4-difluorophenyl)ethyl]propanamide
CID 25493668
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
CID 35079410
6-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]hexanamide
CID 43704415
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2,2-dimethylpropanamide
CID 35071968

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-tert-butylphenyl)sulfonylamino]propanamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-tert-butylphenyl)sulfonylamino]propanamide (CID 24610211) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-tert-butylphenyl)sulfonylamino]propanamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-tert-butylphenyl)sulfonylamino]propanamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-tert-butylphenyl)sulfonylamino]propanamide is CC(NC(=O)CCNS(=O)(=O)c1ccc(C(C)(C)C)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-tert-butylphenyl)sulfonylamino]propanamide?
The InChIKey is PXHVTBVEAQSHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-15(16-5-10-19-20(13-16)29-14-28-19)24-21(25)11-12-23-30(26,27)18-8-6-17(7-9-18)22(2,3)4/h5-10,13,15,23H,11-12,14H2,1-4H3,(H,24,25).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-tert-butylphenyl)sulfonylamino]propanamide?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-tert-butylphenyl)sulfonylamino]propanamide has a molecular weight of 432.54 g/mol, XLogP of 3.26, 7 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]-3-[(4-tert-butylphenyl)sulfonylamino]propanamide is sourced from PubChem (CID 24610211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).