N-[(E)-3-[(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]prop-2-enyl]-4-methyl-N-(4-trimethylsilylbut-3-ynyl)benzenesulfonamide

C27H45NO3SSi2 — CID 101022132

IUPACN-[(E)-3-[(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]prop-2-enyl]-4-methyl-N-(4-trimethylsilylbut-3-ynyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C/C=C/[C@@H]2C[C@H]2CO[Si](C)(C)C(C)(C)C)CCC#C[Si](C)(C)C)cc1
InChIInChI=1S/C27H45NO3SSi2/c1-23-14-16-26(17-15-23)32(29,30)28(18-10-11-20-33(5,6)7)19-12-13-24-21-25(24)22-31-34(8,9)27(2,3)4/h12-17,24-25H,10,18-19,21-22H2,1-9H3/b13-12+/t24-,25+/m1/s1
InChIKeyREFLWXWPBDSERM-QMQMXIOFSA-N
MW519.90 g/mol
LogP6.47
Rot. Bonds10

About N-[(E)-3-[(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]prop-2-enyl]-4-methyl-N-(4-trimethylsilylbut-3-ynyl)benzenesulfonamide

N-[(E)-3-[(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]prop-2-enyl]-4-methyl-N-(4-trimethylsilylbut-3-ynyl)benzenesulfonamide (PubChem CID 101022132) has the molecular formula C27H45NO3SSi2 and a molecular weight of 519.90 g/mol. Its IUPAC name is N-[(E)-3-[(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]prop-2-enyl]-4-methyl-N-(4-trimethylsilylbut-3-ynyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-3-[(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]prop-2-enyl]-4-methyl-N-(4-trimethylsilylbut-3-ynyl)benzenesulfonamide
PubChem CID101022132
Molecular FormulaC27H45NO3SSi2
Molecular Weight519.90 g/mol
Exact Mass519.27
IUPAC NameN-[(E)-3-[(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]prop-2-enyl]-4-methyl-N-(4-trimethylsilylbut-3-ynyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C/C=C/[C@@H]2C[C@H]2CO[Si](C)(C)C(C)(C)C)CCC#C[Si](C)(C)C)cc1
InChIInChI=1S/C27H45NO3SSi2/c1-23-14-16-26(17-15-23)32(29,30)28(18-10-11-20-33(5,6)7)19-12-13-24-21-25(24)22-31-34(8,9)27(2,3)4/h12-17,24-25H,10,18-19,21-22H2,1-9H3/b13-12+/t24-,25+/m1/s1
InChIKeyREFLWXWPBDSERM-QMQMXIOFSA-N
XLogP6.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.90
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]prop-2-enyl]-4-methyl-N-(4-trimethylsilylbut-3-ynyl)benzenesulfonamide?
The IUPAC name of N-[(E)-3-[(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]prop-2-enyl]-4-methyl-N-(4-trimethylsilylbut-3-ynyl)benzenesulfonamide (CID 101022132) is N-[(E)-3-[(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]prop-2-enyl]-4-methyl-N-(4-trimethylsilylbut-3-ynyl)benzenesulfonamide.
What is the SMILES notation for N-[(E)-3-[(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]prop-2-enyl]-4-methyl-N-(4-trimethylsilylbut-3-ynyl)benzenesulfonamide?
The canonical SMILES for N-[(E)-3-[(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]prop-2-enyl]-4-methyl-N-(4-trimethylsilylbut-3-ynyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)N(C/C=C/[C@@H]2C[C@H]2CO[Si](C)(C)C(C)(C)C)CCC#C[Si](C)(C)C)cc1.
What is the InChIKey of N-[(E)-3-[(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]prop-2-enyl]-4-methyl-N-(4-trimethylsilylbut-3-ynyl)benzenesulfonamide?
The InChIKey is REFLWXWPBDSERM-QMQMXIOFSA-N. The full InChI is InChI=1S/C27H45NO3SSi2/c1-23-14-16-26(17-15-23)32(29,30)28(18-10-11-20-33(5,6)7)19-12-13-24-21-25(24)22-31-34(8,9)27(2,3)4/h12-17,24-25H,10,18-19,21-22H2,1-9H3/b13-12+/t24-,25+/m1/s1.
What are the key properties of N-[(E)-3-[(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]prop-2-enyl]-4-methyl-N-(4-trimethylsilylbut-3-ynyl)benzenesulfonamide?
N-[(E)-3-[(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]prop-2-enyl]-4-methyl-N-(4-trimethylsilylbut-3-ynyl)benzenesulfonamide has a molecular weight of 519.90 g/mol, XLogP of 6.47, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]prop-2-enyl]-4-methyl-N-(4-trimethylsilylbut-3-ynyl)benzenesulfonamide is sourced from PubChem (CID 101022132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).