(2R)-2-[(4-acetamidophenyl)sulfonylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide

C20H23N3O6S — CID 26003292

IUPAC(2R)-2-[(4-acetamidophenyl)sulfonylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C(=O)NC[C@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C20H23N3O6S/c1-13(23-30(26,27)17-9-7-15(8-10-17)22-14(2)24)20(25)21-11-16-12-28-18-5-3-4-6-19(18)29-16/h3-10,13,16,23H,11-12H2,1-2H3,(H,21,25)(H,22,24)/t13-,16+/m1/s1
InChIKeyCGBMZFQYNYXCNW-CJNGLKHVSA-N
MW433.49 g/mol
LogP1.27
Rot. Bonds7

About (2R)-2-[(4-acetamidophenyl)sulfonylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide

(2R)-2-[(4-acetamidophenyl)sulfonylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide (PubChem CID 26003292) has the molecular formula C20H23N3O6S and a molecular weight of 433.49 g/mol. Its IUPAC name is (2R)-2-[(4-acetamidophenyl)sulfonylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[(4-acetamidophenyl)sulfonylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
PubChem CID26003292
Molecular FormulaC20H23N3O6S
Molecular Weight433.49 g/mol
Exact Mass433.13
IUPAC Name(2R)-2-[(4-acetamidophenyl)sulfonylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C(=O)NC[C@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C20H23N3O6S/c1-13(23-30(26,27)17-9-7-15(8-10-17)22-14(2)24)20(25)21-11-16-12-28-18-5-3-4-6-19(18)29-16/h3-10,13,16,23H,11-12H2,1-2H3,(H,21,25)(H,22,24)/t13-,16+/m1/s1
InChIKeyCGBMZFQYNYXCNW-CJNGLKHVSA-N
XLogP1.27
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 17432926
(2S)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide
CID 55937481
(2S)-2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 51979757
(2R)-2-acetamido-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbutanamide
CID 41012966
2-(4-acetamidophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 18171468
[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 25490068
N-(4-acetamidophenyl)-2-(benzenesulfonamido)propanamide
CID 4240198
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[4-(methanesulfonamido)phenyl]urea
CID 108875391
(3R)-N-[4-(propan-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8752942
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 100576488
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
CID 55938757
N-[(2S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 41236792

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-acetamidophenyl)sulfonylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide?
The IUPAC name of (2R)-2-[(4-acetamidophenyl)sulfonylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide (CID 26003292) is (2R)-2-[(4-acetamidophenyl)sulfonylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide.
What is the SMILES notation for (2R)-2-[(4-acetamidophenyl)sulfonylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide?
The canonical SMILES for (2R)-2-[(4-acetamidophenyl)sulfonylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide is CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C(=O)NC[C@H]2COc3ccccc3O2)cc1.
What is the InChIKey of (2R)-2-[(4-acetamidophenyl)sulfonylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide?
The InChIKey is CGBMZFQYNYXCNW-CJNGLKHVSA-N. The full InChI is InChI=1S/C20H23N3O6S/c1-13(23-30(26,27)17-9-7-15(8-10-17)22-14(2)24)20(25)21-11-16-12-28-18-5-3-4-6-19(18)29-16/h3-10,13,16,23H,11-12H2,1-2H3,(H,21,25)(H,22,24)/t13-,16+/m1/s1.
What are the key properties of (2R)-2-[(4-acetamidophenyl)sulfonylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide?
(2R)-2-[(4-acetamidophenyl)sulfonylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide has a molecular weight of 433.49 g/mol, XLogP of 1.27, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-acetamidophenyl)sulfonylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide is sourced from PubChem (CID 26003292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).