(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxy-N-thiophen-2-ylsulfonylanilino)propanamide

C22H22N2O6S2 — CID 40854998

IUPAC(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxy-N-thiophen-2-ylsulfonylanilino)propanamide
SMILESCOc1ccccc1N([C@@H](C)C(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1cccs1
InChIInChI=1S/C22H22N2O6S2/c1-15(22(25)23-16-9-10-19-20(14-16)30-12-11-29-19)24(17-6-3-4-7-18(17)28-2)32(26,27)21-8-5-13-31-21/h3-10,13-15H,11-12H2,1-2H3,(H,23,25)/t15-/m0/s1
InChIKeyVSOKUFUUTVAENV-HNNXBMFYSA-N
MW474.56 g/mol
LogP3.75
Rot. Bonds7

About (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxy-N-thiophen-2-ylsulfonylanilino)propanamide

(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxy-N-thiophen-2-ylsulfonylanilino)propanamide (PubChem CID 40854998) has the molecular formula C22H22N2O6S2 and a molecular weight of 474.56 g/mol. Its IUPAC name is (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxy-N-thiophen-2-ylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxy-N-thiophen-2-ylsulfonylanilino)propanamide
PubChem CID40854998
Molecular FormulaC22H22N2O6S2
Molecular Weight474.56 g/mol
Exact Mass474.09
IUPAC Name(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxy-N-thiophen-2-ylsulfonylanilino)propanamide
SMILESCOc1ccccc1N([C@@H](C)C(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1cccs1
InChIInChI=1S/C22H22N2O6S2/c1-15(22(25)23-16-9-10-19-20(14-16)30-12-11-29-19)24(17-6-3-4-7-18(17)28-2)32(26,27)21-8-5-13-31-21/h3-10,13-15H,11-12H2,1-2H3,(H,23,25)/t15-/m0/s1
InChIKeyVSOKUFUUTVAENV-HNNXBMFYSA-N
XLogP3.75
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)acetate
CID 43065296
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methoxyphenyl)methyl-(thiophen-2-ylmethyl)amino]acetamide
CID 31480214
N-(2,3-dihydro-1H-inden-5-yl)-2-(2-methoxy-N-thiophen-2-ylsulfonylanilino)acetamide
CID 47004357
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 2226509
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-2-phenylacetamide
CID 1076352
N-[4-(difluoromethoxy)phenyl]-2-(2-methoxy-N-thiophen-2-ylsulfonylanilino)acetamide
CID 29221704
2-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-thiophen-2-ylacetamide
CID 115285855
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2-methoxyphenyl)methylamino]propanamide
CID 109022230
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyanilino)propanamide
CID 17436766
N-(1,3-benzodioxol-5-yl)-2-(3-methoxy-N-methylsulfonylanilino)propanamide
CID 132659567
2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 133164973
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
CID 2566183

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxy-N-thiophen-2-ylsulfonylanilino)propanamide?
The IUPAC name of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxy-N-thiophen-2-ylsulfonylanilino)propanamide (CID 40854998) is (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxy-N-thiophen-2-ylsulfonylanilino)propanamide.
What is the SMILES notation for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxy-N-thiophen-2-ylsulfonylanilino)propanamide?
The canonical SMILES for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxy-N-thiophen-2-ylsulfonylanilino)propanamide is COc1ccccc1N([C@@H](C)C(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1cccs1.
What is the InChIKey of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxy-N-thiophen-2-ylsulfonylanilino)propanamide?
The InChIKey is VSOKUFUUTVAENV-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22N2O6S2/c1-15(22(25)23-16-9-10-19-20(14-16)30-12-11-29-19)24(17-6-3-4-7-18(17)28-2)32(26,27)21-8-5-13-31-21/h3-10,13-15H,11-12H2,1-2H3,(H,23,25)/t15-/m0/s1.
What are the key properties of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxy-N-thiophen-2-ylsulfonylanilino)propanamide?
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxy-N-thiophen-2-ylsulfonylanilino)propanamide has a molecular weight of 474.56 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxy-N-thiophen-2-ylsulfonylanilino)propanamide is sourced from PubChem (CID 40854998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).