(3S)-N-[(S)-(3-bromophenyl)sulfinyl]-3-[tert-butyl(dimethyl)silyl]oxybutanamide

C16H26BrNO3SSi — CID 171990025

IUPAC(3S)-N-[(S)-(3-bromophenyl)sulfinyl]-3-[tert-butyl(dimethyl)silyl]oxybutanamide
SMILESC[C@@H](CC(=O)N[S@@](=O)c1cccc(Br)c1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H26BrNO3SSi/c1-12(21-23(5,6)16(2,3)4)10-15(19)18-22(20)14-9-7-8-13(17)11-14/h7-9,11-12H,10H2,1-6H3,(H,18,19)/t12-,22-/m0/s1
InChIKeyCZWHTPNQMWNOHI-YTEVENLXSA-N
MW420.45 g/mol
LogP4.39
Rot. Bonds6

About (3S)-N-[(S)-(3-bromophenyl)sulfinyl]-3-[tert-butyl(dimethyl)silyl]oxybutanamide

(3S)-N-[(S)-(3-bromophenyl)sulfinyl]-3-[tert-butyl(dimethyl)silyl]oxybutanamide (PubChem CID 171990025) has the molecular formula C16H26BrNO3SSi and a molecular weight of 420.45 g/mol. Its IUPAC name is (3S)-N-[(S)-(3-bromophenyl)sulfinyl]-3-[tert-butyl(dimethyl)silyl]oxybutanamide.

Molecular Properties

Compound Name(3S)-N-[(S)-(3-bromophenyl)sulfinyl]-3-[tert-butyl(dimethyl)silyl]oxybutanamide
PubChem CID171990025
Molecular FormulaC16H26BrNO3SSi
Molecular Weight420.45 g/mol
Exact Mass419.06
IUPAC Name(3S)-N-[(S)-(3-bromophenyl)sulfinyl]-3-[tert-butyl(dimethyl)silyl]oxybutanamide
SMILESC[C@@H](CC(=O)N[S@@](=O)c1cccc(Br)c1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H26BrNO3SSi/c1-12(21-23(5,6)16(2,3)4)10-15(19)18-22(20)14-9-7-8-13(17)11-14/h7-9,11-12H,10H2,1-6H3,(H,18,19)/t12-,22-/m0/s1
InChIKeyCZWHTPNQMWNOHI-YTEVENLXSA-N
XLogP4.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-(3-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]-3-methylthiourea
CID 164868889
4-(3-bromophenyl)sulfinylpentan-2-one
CID 64705238
methyl 2-[2-[(3-bromophenyl)sulfinylmethyl]phenyl]acetate
CID 115463274
1-(3-bromophenyl)sulfinyl-N-methylpropan-2-amine
CID 64658579
4-[4-[2-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]benzoic acid
CID 18927891
tert-butyl-dimethyl-[(2R)-1-phenylpropan-2-yl]oxysilane
CID 59920354
3-[tert-butyl(dimethyl)silyl]oxy-1-(cyclopenten-1-yl)butan-1-one
CID 123455813
(2S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]undecan-6-one
CID 10598768
4-(3-bromophenyl)sulfinyl-N-methylpentan-2-amine
CID 64702612
N-(3-bromophenyl)-3,3-dimethylbutanamide
CID 842233
4-(3-bromophenyl)sulfinylbutan-2-amine
CID 64660137
N-(3-amino-2-methylphenyl)-2-(3-bromophenyl)sulfinylacetamide
CID 62805167

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(S)-(3-bromophenyl)sulfinyl]-3-[tert-butyl(dimethyl)silyl]oxybutanamide?
The IUPAC name of (3S)-N-[(S)-(3-bromophenyl)sulfinyl]-3-[tert-butyl(dimethyl)silyl]oxybutanamide (CID 171990025) is (3S)-N-[(S)-(3-bromophenyl)sulfinyl]-3-[tert-butyl(dimethyl)silyl]oxybutanamide.
What is the SMILES notation for (3S)-N-[(S)-(3-bromophenyl)sulfinyl]-3-[tert-butyl(dimethyl)silyl]oxybutanamide?
The canonical SMILES for (3S)-N-[(S)-(3-bromophenyl)sulfinyl]-3-[tert-butyl(dimethyl)silyl]oxybutanamide is C[C@@H](CC(=O)N[S@@](=O)c1cccc(Br)c1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S)-N-[(S)-(3-bromophenyl)sulfinyl]-3-[tert-butyl(dimethyl)silyl]oxybutanamide?
The InChIKey is CZWHTPNQMWNOHI-YTEVENLXSA-N. The full InChI is InChI=1S/C16H26BrNO3SSi/c1-12(21-23(5,6)16(2,3)4)10-15(19)18-22(20)14-9-7-8-13(17)11-14/h7-9,11-12H,10H2,1-6H3,(H,18,19)/t12-,22-/m0/s1.
What are the key properties of (3S)-N-[(S)-(3-bromophenyl)sulfinyl]-3-[tert-butyl(dimethyl)silyl]oxybutanamide?
(3S)-N-[(S)-(3-bromophenyl)sulfinyl]-3-[tert-butyl(dimethyl)silyl]oxybutanamide has a molecular weight of 420.45 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(S)-(3-bromophenyl)sulfinyl]-3-[tert-butyl(dimethyl)silyl]oxybutanamide is sourced from PubChem (CID 171990025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).