(2S)-N-(1,3-benzodioxol-5-yl)-2-[[hydroxy-(thiophen-2-ylsulfonylamino)methyl]amino]-N-methyl-3-phenylpropanamide

C22H23N3O6S2 — CID 135264886

IUPAC(2S)-N-(1,3-benzodioxol-5-yl)-2-[[hydroxy-(thiophen-2-ylsulfonylamino)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCN(C(=O)[C@H](Cc1ccccc1)NC(O)NS(=O)(=O)c1cccs1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H23N3O6S2/c1-25(16-9-10-18-19(13-16)31-14-30-18)21(26)17(12-15-6-3-2-4-7-15)23-22(27)24-33(28,29)20-8-5-11-32-20/h2-11,13,17,22-24,27H,12,14H2,1H3/t17-,22?/m0/s1
InChIKeyJAVYVDAOOCDBTK-LBOXEOMUSA-N
MW489.58 g/mol
LogP1.89
Rot. Bonds9

About (2S)-N-(1,3-benzodioxol-5-yl)-2-[[hydroxy-(thiophen-2-ylsulfonylamino)methyl]amino]-N-methyl-3-phenylpropanamide

(2S)-N-(1,3-benzodioxol-5-yl)-2-[[hydroxy-(thiophen-2-ylsulfonylamino)methyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 135264886) has the molecular formula C22H23N3O6S2 and a molecular weight of 489.58 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-yl)-2-[[hydroxy-(thiophen-2-ylsulfonylamino)methyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-yl)-2-[[hydroxy-(thiophen-2-ylsulfonylamino)methyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID135264886
Molecular FormulaC22H23N3O6S2
Molecular Weight489.58 g/mol
Exact Mass489.10
IUPAC Name(2S)-N-(1,3-benzodioxol-5-yl)-2-[[hydroxy-(thiophen-2-ylsulfonylamino)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCN(C(=O)[C@H](Cc1ccccc1)NC(O)NS(=O)(=O)c1cccs1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H23N3O6S2/c1-25(16-9-10-18-19(13-16)31-14-30-18)21(26)17(12-15-6-3-2-4-7-15)23-22(27)24-33(28,29)20-8-5-11-32-20/h2-11,13,17,22-24,27H,12,14H2,1H3/t17-,22?/m0/s1
InChIKeyJAVYVDAOOCDBTK-LBOXEOMUSA-N
XLogP1.89
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(1,3-benzodioxol-5-yl)-2-[[hydroxy-(3-phenylpropylsulfonylamino)methyl]amino]-N-methyl-3-phenylpropanamide
CID 135264900
N-(1,3-benzodioxol-5-yl)-N-methyl-2-(methylamino)-3-phenylpropanamide
CID 144835962
2-(benzenesulfonylcarbamoylamino)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 122510040
(2S)-N-(1,3-benzodioxol-5-yl)-2-formamido-N-methyl-3-phenylpropanamide
CID 118047792
(2S)-N-(1,3-benzodioxol-5-yl)-2-(tert-butylsulfonylcarbamoylamino)-N-methyl-3-phenylpropanamide
CID 118047726
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-methoxyphenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide
CID 118047697
N-(1,3-benzodioxol-5-yl)-2-[(3,5-dichlorophenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide
CID 122510005
methyl 2-[[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoylsulfamoyl]benzoate
CID 118037964
(2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-(4-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide
CID 118038667
[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-tert-butylcarbamic acid
CID 118037654
(2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-2-[[oxo-(oxomethylidene)-(2-propan-2-ylphenyl)-λ6-sulfanyl]carbamoylamino]-3-phenylpropanamide
CID 144836004
methyl 2-[1,3-benzodioxol-5-yl(thiophen-2-ylsulfonyl)amino]acetate
CID 100549320

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[hydroxy-(thiophen-2-ylsulfonylamino)methyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[hydroxy-(thiophen-2-ylsulfonylamino)methyl]amino]-N-methyl-3-phenylpropanamide (CID 135264886) is (2S)-N-(1,3-benzodioxol-5-yl)-2-[[hydroxy-(thiophen-2-ylsulfonylamino)methyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-yl)-2-[[hydroxy-(thiophen-2-ylsulfonylamino)methyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-yl)-2-[[hydroxy-(thiophen-2-ylsulfonylamino)methyl]amino]-N-methyl-3-phenylpropanamide is CN(C(=O)[C@H](Cc1ccccc1)NC(O)NS(=O)(=O)c1cccs1)c1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[hydroxy-(thiophen-2-ylsulfonylamino)methyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is JAVYVDAOOCDBTK-LBOXEOMUSA-N. The full InChI is InChI=1S/C22H23N3O6S2/c1-25(16-9-10-18-19(13-16)31-14-30-18)21(26)17(12-15-6-3-2-4-7-15)23-22(27)24-33(28,29)20-8-5-11-32-20/h2-11,13,17,22-24,27H,12,14H2,1H3/t17-,22?/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[hydroxy-(thiophen-2-ylsulfonylamino)methyl]amino]-N-methyl-3-phenylpropanamide?
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[hydroxy-(thiophen-2-ylsulfonylamino)methyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 489.58 g/mol, XLogP of 1.89, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-yl)-2-[[hydroxy-(thiophen-2-ylsulfonylamino)methyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 135264886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).