2-[[(3aR,5S,7aS)-6-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-(4-methylphenyl)sulfonylamino]-N-methoxy-N-methylacetamide

C20H27IN2O6S — CID 11272827

IUPAC2-[[(3aR,5S,7aS)-6-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-(4-methylphenyl)sulfonylamino]-N-methoxy-N-methylacetamide
SMILESCON(C)C(=O)CN([C@H]1C[C@H]2OC(C)(C)O[C@H]2C=C1I)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H27IN2O6S/c1-13-6-8-14(9-7-13)30(25,26)23(12-19(24)22(4)27-5)16-11-18-17(10-15(16)21)28-20(2,3)29-18/h6-10,16-18H,11-12H2,1-5H3/t16-,17-,18+/m0/s1
InChIKeyDBYUCVCQGIFXLX-OKZBNKHCSA-N
MW550.42 g/mol
LogP2.62
Rot. Bonds6

About 2-[[(3aR,5S,7aS)-6-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-(4-methylphenyl)sulfonylamino]-N-methoxy-N-methylacetamide

2-[[(3aR,5S,7aS)-6-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-(4-methylphenyl)sulfonylamino]-N-methoxy-N-methylacetamide (PubChem CID 11272827) has the molecular formula C20H27IN2O6S and a molecular weight of 550.42 g/mol. Its IUPAC name is 2-[[(3aR,5S,7aS)-6-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-(4-methylphenyl)sulfonylamino]-N-methoxy-N-methylacetamide.

Molecular Properties

Compound Name2-[[(3aR,5S,7aS)-6-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-(4-methylphenyl)sulfonylamino]-N-methoxy-N-methylacetamide
PubChem CID11272827
Molecular FormulaC20H27IN2O6S
Molecular Weight550.42 g/mol
Exact Mass550.06
IUPAC Name2-[[(3aR,5S,7aS)-6-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-(4-methylphenyl)sulfonylamino]-N-methoxy-N-methylacetamide
SMILESCON(C)C(=O)CN([C@H]1C[C@H]2OC(C)(C)O[C@H]2C=C1I)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H27IN2O6S/c1-13-6-8-14(9-7-13)30(25,26)23(12-19(24)22(4)27-5)16-11-18-17(10-15(16)21)28-20(2,3)29-18/h6-10,16-18H,11-12H2,1-5H3/t16-,17-,18+/m0/s1
InChIKeyDBYUCVCQGIFXLX-OKZBNKHCSA-N
XLogP2.62
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.42
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[(3aR,5S,7aS)-6-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-(4-methylphenyl)sulfonylamino]-N-methoxy-N-methylacetamide with MolForge

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Related Compounds

2-[(4R,6R)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]-N-methoxy-N-methylacetamide
CID 101359920
4-O-ethyl 2-O-methyl (2R,4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methylphenyl)sulfonylpyrrolidine-2,4-dicarboxylate
CID 139092974
2-[[(3aS,4R,7aR)-5-iodo-2,2,7a-trimethyl-4,7-dihydro-3aH-1,3-benzodioxol-4-yl]oxy]-N-methoxy-N-methylacetamide
CID 11825762
ethyl 2-[cyclopropyl-(4-methylphenyl)sulfonylamino]acetate
CID 61384357
methyl (1S,2S,6R,7S,9S)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decane-9-carboxylate
CID 10861848
tert-butyl N-(4-methylphenyl)sulfonyl-N-[(1R,5S)-6-oxabicyclo[3.1.0]hexan-3-yl]carbamate
CID 10991820
(3aR,6S,7aR)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxole
CID 10860447
ethyl N-methyl-N-(4-methylphenyl)sulfonylcarbamate
CID 12963006
N-[2-[(2S)-2-(dimethoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
CID 15132634
methyl (2S,4R,5S)-4-iodo-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-2-carboxylate
CID 15408066
4-methyl-N-(4-methylphenyl)sulfonyl-N-(2-oxopropyl)benzenesulfonamide
CID 102235339
N-[[[dimethyl-[[methyl-(4-methylphenyl)sulfonylamino]methyl]silyl]oxy-dimethylsilyl]methyl]-N,4-dimethylbenzenesulfonamide
CID 164683181

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,5S,7aS)-6-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-(4-methylphenyl)sulfonylamino]-N-methoxy-N-methylacetamide?
The IUPAC name of 2-[[(3aR,5S,7aS)-6-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-(4-methylphenyl)sulfonylamino]-N-methoxy-N-methylacetamide (CID 11272827) is 2-[[(3aR,5S,7aS)-6-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-(4-methylphenyl)sulfonylamino]-N-methoxy-N-methylacetamide.
What is the SMILES notation for 2-[[(3aR,5S,7aS)-6-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-(4-methylphenyl)sulfonylamino]-N-methoxy-N-methylacetamide?
The canonical SMILES for 2-[[(3aR,5S,7aS)-6-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-(4-methylphenyl)sulfonylamino]-N-methoxy-N-methylacetamide is CON(C)C(=O)CN([C@H]1C[C@H]2OC(C)(C)O[C@H]2C=C1I)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[[(3aR,5S,7aS)-6-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-(4-methylphenyl)sulfonylamino]-N-methoxy-N-methylacetamide?
The InChIKey is DBYUCVCQGIFXLX-OKZBNKHCSA-N. The full InChI is InChI=1S/C20H27IN2O6S/c1-13-6-8-14(9-7-13)30(25,26)23(12-19(24)22(4)27-5)16-11-18-17(10-15(16)21)28-20(2,3)29-18/h6-10,16-18H,11-12H2,1-5H3/t16-,17-,18+/m0/s1.
What are the key properties of 2-[[(3aR,5S,7aS)-6-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-(4-methylphenyl)sulfonylamino]-N-methoxy-N-methylacetamide?
2-[[(3aR,5S,7aS)-6-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-(4-methylphenyl)sulfonylamino]-N-methoxy-N-methylacetamide has a molecular weight of 550.42 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,5S,7aS)-6-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-(4-methylphenyl)sulfonylamino]-N-methoxy-N-methylacetamide is sourced from PubChem (CID 11272827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).