tert-butyl N-(4-methylphenyl)sulfonyl-N-[(E,3E)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trimethylsilylmethylidene)hex-5-enyl]carbamate

C27H44N2O6SSi — CID 101106526

IUPACtert-butyl N-(4-methylphenyl)sulfonyl-N-[(E,3E)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trimethylsilylmethylidene)hex-5-enyl]carbamate
SMILESCc1ccc(S(=O)(=O)N(CC/C(=C/[Si](C)(C)C)C/C=C/NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H44N2O6SSi/c1-21-13-15-23(16-14-21)36(32,33)29(25(31)35-27(5,6)7)19-17-22(20-37(8,9)10)12-11-18-28-24(30)34-26(2,3)4/h11,13-16,18,20H,12,17,19H2,1-10H3,(H,28,30)/b18-11+,22-20+
InChIKeyJFCAIFJKMVWZIN-HZMZRVLWSA-N
MW552.81 g/mol
LogP6.54
Rot. Bonds9

About tert-butyl N-(4-methylphenyl)sulfonyl-N-[(E,3E)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trimethylsilylmethylidene)hex-5-enyl]carbamate

tert-butyl N-(4-methylphenyl)sulfonyl-N-[(E,3E)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trimethylsilylmethylidene)hex-5-enyl]carbamate (PubChem CID 101106526) has the molecular formula C27H44N2O6SSi and a molecular weight of 552.81 g/mol. Its IUPAC name is tert-butyl N-(4-methylphenyl)sulfonyl-N-[(E,3E)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trimethylsilylmethylidene)hex-5-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-methylphenyl)sulfonyl-N-[(E,3E)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trimethylsilylmethylidene)hex-5-enyl]carbamate
PubChem CID101106526
Molecular FormulaC27H44N2O6SSi
Molecular Weight552.81 g/mol
Exact Mass552.27
IUPAC Nametert-butyl N-(4-methylphenyl)sulfonyl-N-[(E,3E)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trimethylsilylmethylidene)hex-5-enyl]carbamate
SMILESCc1ccc(S(=O)(=O)N(CC/C(=C/[Si](C)(C)C)C/C=C/NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H44N2O6SSi/c1-21-13-15-23(16-14-21)36(32,33)29(25(31)35-27(5,6)7)19-17-22(20-37(8,9)10)12-11-18-28-24(30)34-26(2,3)4/h11,13-16,18,20H,12,17,19H2,1-10H3,(H,28,30)/b18-11+,22-20+
InChIKeyJFCAIFJKMVWZIN-HZMZRVLWSA-N
XLogP6.54
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.81
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-(4-methylphenyl)sulfonyl-N-[(E,3E)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trimethylsilylmethylidene)hex-5-enyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(E,3Z)-6-[tert-butyl(dimethyl)silyl]oxy-3-(trimethylsilylmethylidene)hex-5-enyl]-N-(4-methylphenyl)sulfonylcarbamate
CID 11330537
tert-butyl N-(3-methylbut-3-enyl)-N-(4-methylphenyl)sulfonylcarbamate
CID 15548420
methyl (Z)-5-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoate
CID 10596129
tert-butyl N-(3,3-dimethylbutyl)-N-(4-methylphenyl)sulfonylcarbamate
CID 177466380
methyl 2-[[2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate
CID 101071338
tert-butyl N-[4-(hydroxymethyl)hex-5-ynyl]-N-(4-methylphenyl)sulfonylcarbamate
CID 10714880
tert-butyl N-(4-methylphenyl)sulfonyl-N-(propan-2-ylamino)carbamate
CID 15455853
tert-butyl N-(2-methoxyethyl)-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate
CID 58833271
tert-butyl N-[4-(diethoxymethyl)hex-5-ynyl]-N-(4-methylphenyl)sulfonylcarbamate
CID 10551649
tert-butyl N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]hex-5-ynyl]-N-(4-methylphenyl)sulfonylcarbamate
CID 10767988
tert-butyl N-[2-(4-methylphenyl)sulfonylethyl]carbamate
CID 67213765
tert-butyl N-[methyl-(4-methylphenyl)sulfonylamino]-N-(4-methylphenyl)sulfonylcarbamate
CID 160689143

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-methylphenyl)sulfonyl-N-[(E,3E)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trimethylsilylmethylidene)hex-5-enyl]carbamate?
The IUPAC name of tert-butyl N-(4-methylphenyl)sulfonyl-N-[(E,3E)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trimethylsilylmethylidene)hex-5-enyl]carbamate (CID 101106526) is tert-butyl N-(4-methylphenyl)sulfonyl-N-[(E,3E)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trimethylsilylmethylidene)hex-5-enyl]carbamate.
What is the SMILES notation for tert-butyl N-(4-methylphenyl)sulfonyl-N-[(E,3E)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trimethylsilylmethylidene)hex-5-enyl]carbamate?
The canonical SMILES for tert-butyl N-(4-methylphenyl)sulfonyl-N-[(E,3E)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trimethylsilylmethylidene)hex-5-enyl]carbamate is Cc1ccc(S(=O)(=O)N(CC/C(=C/[Si](C)(C)C)C/C=C/NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-(4-methylphenyl)sulfonyl-N-[(E,3E)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trimethylsilylmethylidene)hex-5-enyl]carbamate?
The InChIKey is JFCAIFJKMVWZIN-HZMZRVLWSA-N. The full InChI is InChI=1S/C27H44N2O6SSi/c1-21-13-15-23(16-14-21)36(32,33)29(25(31)35-27(5,6)7)19-17-22(20-37(8,9)10)12-11-18-28-24(30)34-26(2,3)4/h11,13-16,18,20H,12,17,19H2,1-10H3,(H,28,30)/b18-11+,22-20+.
What are the key properties of tert-butyl N-(4-methylphenyl)sulfonyl-N-[(E,3E)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trimethylsilylmethylidene)hex-5-enyl]carbamate?
tert-butyl N-(4-methylphenyl)sulfonyl-N-[(E,3E)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trimethylsilylmethylidene)hex-5-enyl]carbamate has a molecular weight of 552.81 g/mol, XLogP of 6.54, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-methylphenyl)sulfonyl-N-[(E,3E)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trimethylsilylmethylidene)hex-5-enyl]carbamate is sourced from PubChem (CID 101106526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).