N-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-4-methylbenzenesulfonamide

C20H35NO3SSi — CID 102032128

IUPACN-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC/C=C/CCCCO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C20H35NO3SSi/c1-18-12-14-19(15-13-18)25(22,23)21-16-10-8-7-9-11-17-24-26(5,6)20(2,3)4/h8,10,12-15,21H,7,9,11,16-17H2,1-6H3/b10-8+
InChIKeyLBTQRKXCQZHUGB-CSKARUKUSA-N
MW397.66 g/mol
LogP5.02
Rot. Bonds10

About N-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-4-methylbenzenesulfonamide

N-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-4-methylbenzenesulfonamide (PubChem CID 102032128) has the molecular formula C20H35NO3SSi and a molecular weight of 397.66 g/mol. Its IUPAC name is N-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-4-methylbenzenesulfonamide
PubChem CID102032128
Molecular FormulaC20H35NO3SSi
Molecular Weight397.66 g/mol
Exact Mass397.21
IUPAC NameN-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC/C=C/CCCCO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C20H35NO3SSi/c1-18-12-14-19(15-13-18)25(22,23)21-16-10-8-7-9-11-17-24-26(5,6)20(2,3)4/h8,10,12-15,21H,7,9,11,16-17H2,1-6H3/b10-8+
InChIKeyLBTQRKXCQZHUGB-CSKARUKUSA-N
XLogP5.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.66
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxypropyl)-4-methylbenzenesulfonamide
CID 1728149
4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide
CID 822081
N-[5-[tert-butyl(dimethyl)silyl]oxy-5-methylhexa-2,3-dienyl]-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide
CID 134946885
4-methyl-N-[(E)-oct-2-enyl]benzenesulfonamide
CID 11289029
4-methyl-N-[(Z)-pent-2-enyl]benzenesulfonamide
CID 58212177
N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,4-bis(fluoromethyl)benzenesulfonamide
CID 91267901
N-(3-ethoxypropyl)-4-methylbenzenesulfonamide
CID 2164753
N-[(2E,4E)-hexa-2,4-dienyl]-4-methylbenzenesulfonamide
CID 10634515
4-methyl-N-[(E)-pent-2-enyl]benzenesulfonamide
CID 10752509
4-methyl-N-(2-methyldeca-2,3-dienyl)benzenesulfonamide
CID 10903340
N-but-3-enyl-N-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-4-methylbenzenesulfonamide
CID 11101599
tert-butyl-dimethyl-[2-[1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]prop-2-enoxy]silane
CID 11112312

Frequently Asked Questions

What is the IUPAC name of N-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-4-methylbenzenesulfonamide (CID 102032128) is N-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC/C=C/CCCCO[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of N-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-4-methylbenzenesulfonamide?
The InChIKey is LBTQRKXCQZHUGB-CSKARUKUSA-N. The full InChI is InChI=1S/C20H35NO3SSi/c1-18-12-14-19(15-13-18)25(22,23)21-16-10-8-7-9-11-17-24-26(5,6)20(2,3)4/h8,10,12-15,21H,7,9,11,16-17H2,1-6H3/b10-8+.
What are the key properties of N-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-4-methylbenzenesulfonamide?
N-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-4-methylbenzenesulfonamide has a molecular weight of 397.66 g/mol, XLogP of 5.02, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 102032128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).