(2S)-2-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenoxy]-N-propan-2-ylpropanamide

C19H22N2O6S — CID 7413187

IUPAC(2S)-2-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenoxy]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@H](C)Oc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H22N2O6S/c1-12(2)20-19(22)13(3)27-15-5-7-16(8-6-15)28(23,24)21-14-4-9-17-18(10-14)26-11-25-17/h4-10,12-13,21H,11H2,1-3H3,(H,20,22)/t13-/m0/s1
InChIKeyTUEYWNKNHRPXFU-ZDUSSCGKSA-N
MW406.46 g/mol
LogP2.51
Rot. Bonds7

About (2S)-2-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenoxy]-N-propan-2-ylpropanamide

(2S)-2-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenoxy]-N-propan-2-ylpropanamide (PubChem CID 7413187) has the molecular formula C19H22N2O6S and a molecular weight of 406.46 g/mol. Its IUPAC name is (2S)-2-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenoxy]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenoxy]-N-propan-2-ylpropanamide
PubChem CID7413187
Molecular FormulaC19H22N2O6S
Molecular Weight406.46 g/mol
Exact Mass406.12
IUPAC Name(2S)-2-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenoxy]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@H](C)Oc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H22N2O6S/c1-12(2)20-19(22)13(3)27-15-5-7-16(8-6-15)28(23,24)21-14-4-9-17-18(10-14)26-11-25-17/h4-10,12-13,21H,11H2,1-3H3,(H,20,22)/t13-/m0/s1
InChIKeyTUEYWNKNHRPXFU-ZDUSSCGKSA-N
XLogP2.51
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_C(5)', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-yl)-4-[(2-methylpropan-2-yl)oxy]benzenesulfonamide
CID 110757773
N-(1,3-benzodioxol-5-yl)-4-ethoxybenzenesulfonamide
CID 975650
(2S)-N-(1,3-benzodioxol-5-yl)-2-(4-bromophenoxy)propanamide
CID 7477288
2-(1,3-benzodioxol-5-yloxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 17475615
(2R)-N-(1,3-benzodioxol-5-yl)-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 7453372
N-(1,3-benzodioxol-5-yl)-4-cyclopentyloxybenzenesulfonamide
CID 110426256
ethyl 4-(1,3-benzodioxol-5-ylsulfamoyl)benzoate
CID 2106204
N-(1,3-benzodioxol-5-yl)-4-fluorobenzenesulfonamide
CID 718546
4-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzenesulfonyl chloride
CID 82915898
1-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-(4-methylphenoxy)propanoyl]amino]urea
CID 27519395
1-(1,3-benzodioxol-5-yl)-3-[[(2R)-2-(4-methylphenoxy)propanoyl]amino]urea
CID 27519394
5-(1,3-benzodioxol-5-ylsulfamoyl)-2-methoxybenzoate
CID 6980392

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenoxy]-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenoxy]-N-propan-2-ylpropanamide (CID 7413187) is (2S)-2-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenoxy]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenoxy]-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenoxy]-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@H](C)Oc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (2S)-2-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenoxy]-N-propan-2-ylpropanamide?
The InChIKey is TUEYWNKNHRPXFU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22N2O6S/c1-12(2)20-19(22)13(3)27-15-5-7-16(8-6-15)28(23,24)21-14-4-9-17-18(10-14)26-11-25-17/h4-10,12-13,21H,11H2,1-3H3,(H,20,22)/t13-/m0/s1.
What are the key properties of (2S)-2-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenoxy]-N-propan-2-ylpropanamide?
(2S)-2-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenoxy]-N-propan-2-ylpropanamide has a molecular weight of 406.46 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenoxy]-N-propan-2-ylpropanamide is sourced from PubChem (CID 7413187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).