2-trimethylsilylethyl N-[[5-[3-(3-bromophenyl)propanoylamino]-2-cyclopropylsulfonylphenyl]methyl]-N-methylcarbamate

C26H35BrN2O5SSi — CID 140712373

IUPAC2-trimethylsilylethyl N-[[5-[3-(3-bromophenyl)propanoylamino]-2-cyclopropylsulfonylphenyl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(NC(=O)CCc2cccc(Br)c2)ccc1S(=O)(=O)C1CC1)C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C26H35BrN2O5SSi/c1-29(26(31)34-14-15-36(2,3)4)18-20-17-22(9-12-24(20)35(32,33)23-10-11-23)28-25(30)13-8-19-6-5-7-21(27)16-19/h5-7,9,12,16-17,23H,8,10-11,13-15,18H2,1-4H3,(H,28,30)
InChIKeyHODMZRWWWALSMG-UHFFFAOYSA-N
MW595.63 g/mol
LogP5.86
Rot. Bonds11

About 2-trimethylsilylethyl N-[[5-[3-(3-bromophenyl)propanoylamino]-2-cyclopropylsulfonylphenyl]methyl]-N-methylcarbamate

2-trimethylsilylethyl N-[[5-[3-(3-bromophenyl)propanoylamino]-2-cyclopropylsulfonylphenyl]methyl]-N-methylcarbamate (PubChem CID 140712373) has the molecular formula C26H35BrN2O5SSi and a molecular weight of 595.63 g/mol. Its IUPAC name is 2-trimethylsilylethyl N-[[5-[3-(3-bromophenyl)propanoylamino]-2-cyclopropylsulfonylphenyl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Name2-trimethylsilylethyl N-[[5-[3-(3-bromophenyl)propanoylamino]-2-cyclopropylsulfonylphenyl]methyl]-N-methylcarbamate
PubChem CID140712373
Molecular FormulaC26H35BrN2O5SSi
Molecular Weight595.63 g/mol
Exact Mass594.12
IUPAC Name2-trimethylsilylethyl N-[[5-[3-(3-bromophenyl)propanoylamino]-2-cyclopropylsulfonylphenyl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(NC(=O)CCc2cccc(Br)c2)ccc1S(=O)(=O)C1CC1)C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C26H35BrN2O5SSi/c1-29(26(31)34-14-15-36(2,3)4)18-20-17-22(9-12-24(20)35(32,33)23-10-11-23)28-25(30)13-8-19-6-5-7-21(27)16-19/h5-7,9,12,16-17,23H,8,10-11,13-15,18H2,1-4H3,(H,28,30)
InChIKeyHODMZRWWWALSMG-UHFFFAOYSA-N
XLogP5.86
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.63
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-trimethylsilylethyl N-[[5-[[2-[(3-bromophenyl)methoxy]acetyl]amino]-2-cyclopropylsulfonylphenyl]methyl]-N-methylcarbamate
CID 140712417
3-(5-bromo-2-cyclopropylphenyl)-N-[4-cyclopropylsulfonyl-3-[(dimethylamino)methyl]phenyl]propanamide
CID 121298435
3-(3-bromophenyl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide
CID 29436303
3-(3-bromophenyl)-N-(3-hydroxyphenyl)propanamide
CID 78783817
3-(3-bromophenyl)-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]propanamide
CID 43011117
3-(3-bromophenyl)-N-[3-(diethylsulfamoyl)-4-ethoxyphenyl]propanamide
CID 112764541
[4-[(1R)-2-[[4-cyclopropylsulfonyl-3-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]carbamoyloxy]-1-(methoxymethoxy)ethyl]phenyl]boronic acid
CID 59314999
3-(3-aminophenyl)-N-(3-bromophenyl)propanamide
CID 28713600
3-(3-bromophenyl)-N-(3-methylsulfanylphenyl)propanamide
CID 43011243
N-(3-bromophenyl)-3-(4-tert-butylphenyl)propanamide
CID 19221197
3-(3-bromophenoxy)-N-[3-[(dimethylamino)methyl]phenyl]propanamide
CID 86931919
methyl 3-[[4-[3-(3-bromophenyl)propanoylamino]benzoyl]amino]propanoate
CID 78839781

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl N-[[5-[3-(3-bromophenyl)propanoylamino]-2-cyclopropylsulfonylphenyl]methyl]-N-methylcarbamate?
The IUPAC name of 2-trimethylsilylethyl N-[[5-[3-(3-bromophenyl)propanoylamino]-2-cyclopropylsulfonylphenyl]methyl]-N-methylcarbamate (CID 140712373) is 2-trimethylsilylethyl N-[[5-[3-(3-bromophenyl)propanoylamino]-2-cyclopropylsulfonylphenyl]methyl]-N-methylcarbamate.
What is the SMILES notation for 2-trimethylsilylethyl N-[[5-[3-(3-bromophenyl)propanoylamino]-2-cyclopropylsulfonylphenyl]methyl]-N-methylcarbamate?
The canonical SMILES for 2-trimethylsilylethyl N-[[5-[3-(3-bromophenyl)propanoylamino]-2-cyclopropylsulfonylphenyl]methyl]-N-methylcarbamate is CN(Cc1cc(NC(=O)CCc2cccc(Br)c2)ccc1S(=O)(=O)C1CC1)C(=O)OCC[Si](C)(C)C.
What is the InChIKey of 2-trimethylsilylethyl N-[[5-[3-(3-bromophenyl)propanoylamino]-2-cyclopropylsulfonylphenyl]methyl]-N-methylcarbamate?
The InChIKey is HODMZRWWWALSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35BrN2O5SSi/c1-29(26(31)34-14-15-36(2,3)4)18-20-17-22(9-12-24(20)35(32,33)23-10-11-23)28-25(30)13-8-19-6-5-7-21(27)16-19/h5-7,9,12,16-17,23H,8,10-11,13-15,18H2,1-4H3,(H,28,30).
What are the key properties of 2-trimethylsilylethyl N-[[5-[3-(3-bromophenyl)propanoylamino]-2-cyclopropylsulfonylphenyl]methyl]-N-methylcarbamate?
2-trimethylsilylethyl N-[[5-[3-(3-bromophenyl)propanoylamino]-2-cyclopropylsulfonylphenyl]methyl]-N-methylcarbamate has a molecular weight of 595.63 g/mol, XLogP of 5.86, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl N-[[5-[3-(3-bromophenyl)propanoylamino]-2-cyclopropylsulfonylphenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 140712373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).