N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-chloro-4-methylpentan-2-yl]-4-methylbenzenesulfonamide

C19H34ClNO3SSi — CID 134927468

IUPACN-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-chloro-4-methylpentan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](Cl)C(C)C)cc1
InChIInChI=1S/C19H34ClNO3SSi/c1-14(2)18(20)17(13-24-26(7,8)19(4,5)6)21-25(22,23)16-11-9-15(3)10-12-16/h9-12,14,17-18,21H,13H2,1-8H3/t17-,18+/m0/s1
InChIKeyOJBVISJSVZKWRU-ZWKOTPCHSA-N
MW420.09 g/mol
LogP4.93
Rot. Bonds8

About N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-chloro-4-methylpentan-2-yl]-4-methylbenzenesulfonamide

N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-chloro-4-methylpentan-2-yl]-4-methylbenzenesulfonamide (PubChem CID 134927468) has the molecular formula C19H34ClNO3SSi and a molecular weight of 420.09 g/mol. Its IUPAC name is N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-chloro-4-methylpentan-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-chloro-4-methylpentan-2-yl]-4-methylbenzenesulfonamide
PubChem CID134927468
Molecular FormulaC19H34ClNO3SSi
Molecular Weight420.09 g/mol
Exact Mass419.17
IUPAC NameN-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-chloro-4-methylpentan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](Cl)C(C)C)cc1
InChIInChI=1S/C19H34ClNO3SSi/c1-14(2)18(20)17(13-24-26(7,8)19(4,5)6)21-25(22,23)16-11-9-15(3)10-12-16/h9-12,14,17-18,21H,13H2,1-8H3/t17-,18+/m0/s1
InChIKeyOJBVISJSVZKWRU-ZWKOTPCHSA-N
XLogP4.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.09
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-chloro-4-methylpentan-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-chloro-4-methylpentan-2-yl]-4-methylbenzenesulfonamide (CID 134927468) is N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-chloro-4-methylpentan-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-chloro-4-methylpentan-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-chloro-4-methylpentan-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](Cl)C(C)C)cc1.
What is the InChIKey of N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-chloro-4-methylpentan-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is OJBVISJSVZKWRU-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H34ClNO3SSi/c1-14(2)18(20)17(13-24-26(7,8)19(4,5)6)21-25(22,23)16-11-9-15(3)10-12-16/h9-12,14,17-18,21H,13H2,1-8H3/t17-,18+/m0/s1.
What are the key properties of N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-chloro-4-methylpentan-2-yl]-4-methylbenzenesulfonamide?
N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-chloro-4-methylpentan-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 420.09 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-chloro-4-methylpentan-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 134927468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).