2-trimethylsilylethyl N-[[5-[[2-[(3-bromophenyl)methoxy]acetyl]amino]-2-cyclopropylsulfonylphenyl]methyl]-N-methylcarbamate

C26H35BrN2O6SSi — CID 140712417

IUPAC2-trimethylsilylethyl N-[[5-[[2-[(3-bromophenyl)methoxy]acetyl]amino]-2-cyclopropylsulfonylphenyl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(NC(=O)COCc2cccc(Br)c2)ccc1S(=O)(=O)C1CC1)C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C26H35BrN2O6SSi/c1-29(26(31)35-12-13-37(2,3)4)16-20-15-22(8-11-24(20)36(32,33)23-9-10-23)28-25(30)18-34-17-19-6-5-7-21(27)14-19/h5-8,11,14-15,23H,9-10,12-13,16-18H2,1-4H3,(H,28,30)
InChIKeyQWBNKNOVKPSISB-UHFFFAOYSA-N
MW611.63 g/mol
LogP5.45
Rot. Bonds12

About 2-trimethylsilylethyl N-[[5-[[2-[(3-bromophenyl)methoxy]acetyl]amino]-2-cyclopropylsulfonylphenyl]methyl]-N-methylcarbamate

2-trimethylsilylethyl N-[[5-[[2-[(3-bromophenyl)methoxy]acetyl]amino]-2-cyclopropylsulfonylphenyl]methyl]-N-methylcarbamate (PubChem CID 140712417) has the molecular formula C26H35BrN2O6SSi and a molecular weight of 611.63 g/mol. Its IUPAC name is 2-trimethylsilylethyl N-[[5-[[2-[(3-bromophenyl)methoxy]acetyl]amino]-2-cyclopropylsulfonylphenyl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Name2-trimethylsilylethyl N-[[5-[[2-[(3-bromophenyl)methoxy]acetyl]amino]-2-cyclopropylsulfonylphenyl]methyl]-N-methylcarbamate
PubChem CID140712417
Molecular FormulaC26H35BrN2O6SSi
Molecular Weight611.63 g/mol
Exact Mass610.12
IUPAC Name2-trimethylsilylethyl N-[[5-[[2-[(3-bromophenyl)methoxy]acetyl]amino]-2-cyclopropylsulfonylphenyl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(NC(=O)COCc2cccc(Br)c2)ccc1S(=O)(=O)C1CC1)C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C26H35BrN2O6SSi/c1-29(26(31)35-12-13-37(2,3)4)16-20-15-22(8-11-24(20)36(32,33)23-9-10-23)28-25(30)18-34-17-19-6-5-7-21(27)14-19/h5-8,11,14-15,23H,9-10,12-13,16-18H2,1-4H3,(H,28,30)
InChIKeyQWBNKNOVKPSISB-UHFFFAOYSA-N
XLogP5.45
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.63
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-trimethylsilylethyl N-[[5-[3-(3-bromophenyl)propanoylamino]-2-cyclopropylsulfonylphenyl]methyl]-N-methylcarbamate
CID 140712373
3-(5-bromo-2-cyclopropylphenyl)-N-[4-cyclopropylsulfonyl-3-[(dimethylamino)methyl]phenyl]propanamide
CID 121298435
[4-[(1R)-2-[[4-cyclopropylsulfonyl-3-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]carbamoyloxy]-1-(methoxymethoxy)ethyl]phenyl]boronic acid
CID 59314999
2-[(3-bromophenyl)methoxy]-1-cyclopropylethanone
CID 82826992
2-[(3-bromophenyl)methoxy]-1-cyclopentylethanone
CID 104752197
2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[3-[2-[4-cyclopropylsulfonyl-3-[(dimethylamino)methyl]anilino]-2-oxoethoxy]phenyl]acetic acid
CID 121298395
N-(3-aminophenyl)-2-[(3-methoxyphenyl)methoxy]acetamide
CID 24701706
1-[(3-bromophenyl)methoxy]-3,3-dimethylbutan-2-one
CID 82827323
2-(3-bromophenyl)-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]acetamide
CID 60616164
3-[(3-bromophenyl)methoxy]propane-1-sulfonamide
CID 82826920
N-(4-aminophenyl)-2-[(3-methoxyphenyl)methoxy]acetamide
CID 24708109
N-[3-[(3-bromophenyl)methylamino]phenyl]-2-methoxyacetamide
CID 43713051

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl N-[[5-[[2-[(3-bromophenyl)methoxy]acetyl]amino]-2-cyclopropylsulfonylphenyl]methyl]-N-methylcarbamate?
The IUPAC name of 2-trimethylsilylethyl N-[[5-[[2-[(3-bromophenyl)methoxy]acetyl]amino]-2-cyclopropylsulfonylphenyl]methyl]-N-methylcarbamate (CID 140712417) is 2-trimethylsilylethyl N-[[5-[[2-[(3-bromophenyl)methoxy]acetyl]amino]-2-cyclopropylsulfonylphenyl]methyl]-N-methylcarbamate.
What is the SMILES notation for 2-trimethylsilylethyl N-[[5-[[2-[(3-bromophenyl)methoxy]acetyl]amino]-2-cyclopropylsulfonylphenyl]methyl]-N-methylcarbamate?
The canonical SMILES for 2-trimethylsilylethyl N-[[5-[[2-[(3-bromophenyl)methoxy]acetyl]amino]-2-cyclopropylsulfonylphenyl]methyl]-N-methylcarbamate is CN(Cc1cc(NC(=O)COCc2cccc(Br)c2)ccc1S(=O)(=O)C1CC1)C(=O)OCC[Si](C)(C)C.
What is the InChIKey of 2-trimethylsilylethyl N-[[5-[[2-[(3-bromophenyl)methoxy]acetyl]amino]-2-cyclopropylsulfonylphenyl]methyl]-N-methylcarbamate?
The InChIKey is QWBNKNOVKPSISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35BrN2O6SSi/c1-29(26(31)35-12-13-37(2,3)4)16-20-15-22(8-11-24(20)36(32,33)23-9-10-23)28-25(30)18-34-17-19-6-5-7-21(27)14-19/h5-8,11,14-15,23H,9-10,12-13,16-18H2,1-4H3,(H,28,30).
What are the key properties of 2-trimethylsilylethyl N-[[5-[[2-[(3-bromophenyl)methoxy]acetyl]amino]-2-cyclopropylsulfonylphenyl]methyl]-N-methylcarbamate?
2-trimethylsilylethyl N-[[5-[[2-[(3-bromophenyl)methoxy]acetyl]amino]-2-cyclopropylsulfonylphenyl]methyl]-N-methylcarbamate has a molecular weight of 611.63 g/mol, XLogP of 5.45, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl N-[[5-[[2-[(3-bromophenyl)methoxy]acetyl]amino]-2-cyclopropylsulfonylphenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 140712417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).