N-[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxypent-1-yn-3-yl]-4-methylbenzenesulfonamide

C18H29NO3SSi — CID 10785209

IUPACN-[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxypent-1-yn-3-yl]-4-methylbenzenesulfonamide
SMILESC#C[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H29NO3SSi/c1-9-17(15(3)22-24(7,8)18(4,5)6)19-23(20,21)16-12-10-14(2)11-13-16/h1,10-13,15,17,19H,2-8H3/t15-,17-/m1/s1
InChIKeyDDNRLBVJLGWCDW-NVXWUHKLSA-N
MW367.59 g/mol
LogP3.69
Rot. Bonds6

About N-[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxypent-1-yn-3-yl]-4-methylbenzenesulfonamide

N-[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxypent-1-yn-3-yl]-4-methylbenzenesulfonamide (PubChem CID 10785209) has the molecular formula C18H29NO3SSi and a molecular weight of 367.59 g/mol. Its IUPAC name is N-[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxypent-1-yn-3-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxypent-1-yn-3-yl]-4-methylbenzenesulfonamide
PubChem CID10785209
Molecular FormulaC18H29NO3SSi
Molecular Weight367.59 g/mol
Exact Mass367.16
IUPAC NameN-[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxypent-1-yn-3-yl]-4-methylbenzenesulfonamide
SMILESC#C[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H29NO3SSi/c1-9-17(15(3)22-24(7,8)18(4,5)6)19-23(20,21)16-12-10-14(2)11-13-16/h1,10-13,15,17,19H,2-8H3/t15-,17-/m1/s1
InChIKeyDDNRLBVJLGWCDW-NVXWUHKLSA-N
XLogP3.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.59
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(E,2S,5S)-5-[tert-butyl(dimethyl)silyl]oxyhex-3-en-2-yl]-4-methylbenzenesulfonamide
CID 10045518
N-but-3-yn-2-yl-4-methylbenzenesulfonamide
CID 101246920
(2S)-N-tert-butyl-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 40563910
(2R)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 6933874
2-[tert-butyl(dimethyl)silyl]oxypropyl 4-methylbenzenesulfonate
CID 76824489
4-methyl-N-[(2S)-pent-4-yn-2-yl]benzenesulfonamide
CID 86604885
3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl 4-methylbenzenesulfonate
CID 141319014
(2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid;hydrate
CID 131749441
N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-chloro-4-methylpentan-2-yl]-4-methylbenzenesulfonamide
CID 134927468
N-[(2R)-3,3-dimethylbutan-2-yl]-4-methylbenzenesulfonamide
CID 11637441
[(2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyhexyl] 4-methylbenzenesulfonate
CID 134842478
4-amino-N-(4-methylpent-1-yn-3-yl)benzenesulfonamide
CID 114201971

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxypent-1-yn-3-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxypent-1-yn-3-yl]-4-methylbenzenesulfonamide (CID 10785209) is N-[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxypent-1-yn-3-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxypent-1-yn-3-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxypent-1-yn-3-yl]-4-methylbenzenesulfonamide is C#C[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of N-[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxypent-1-yn-3-yl]-4-methylbenzenesulfonamide?
The InChIKey is DDNRLBVJLGWCDW-NVXWUHKLSA-N. The full InChI is InChI=1S/C18H29NO3SSi/c1-9-17(15(3)22-24(7,8)18(4,5)6)19-23(20,21)16-12-10-14(2)11-13-16/h1,10-13,15,17,19H,2-8H3/t15-,17-/m1/s1.
What are the key properties of N-[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxypent-1-yn-3-yl]-4-methylbenzenesulfonamide?
N-[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxypent-1-yn-3-yl]-4-methylbenzenesulfonamide has a molecular weight of 367.59 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxypent-1-yn-3-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 10785209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).