N-[(1S)-1-(4-bromo-2-methoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide

C13H20BrNO2S — CID 139530916

IUPACN-[(1S)-1-(4-bromo-2-methoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide
SMILESCOc1cc(Br)ccc1[C@H](C)NS(=O)C(C)(C)C
InChIInChI=1S/C13H20BrNO2S/c1-9(15-18(16)13(2,3)4)11-7-6-10(14)8-12(11)17-5/h6-9,15H,1-5H3/t9-,18?/m0/s1
InChIKeySPIWPOMRFKEHDC-JUGYALQGSA-N
MW334.28 g/mol
LogP3.57
Rot. Bonds4

About N-[(1S)-1-(4-bromo-2-methoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide

N-[(1S)-1-(4-bromo-2-methoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 139530916) has the molecular formula C13H20BrNO2S and a molecular weight of 334.28 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromo-2-methoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-bromo-2-methoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide
PubChem CID139530916
Molecular FormulaC13H20BrNO2S
Molecular Weight334.28 g/mol
Exact Mass333.04
IUPAC NameN-[(1S)-1-(4-bromo-2-methoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide
SMILESCOc1cc(Br)ccc1[C@H](C)NS(=O)C(C)(C)C
InChIInChI=1S/C13H20BrNO2S/c1-9(15-18(16)13(2,3)4)11-7-6-10(14)8-12(11)17-5/h6-9,15H,1-5H3/t9-,18?/m0/s1
InChIKeySPIWPOMRFKEHDC-JUGYALQGSA-N
XLogP3.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(R)-N-[(1S)-1-[4-bromo-2-(methoxymethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 170329482
N-[(1R)-1-(5-bromo-2-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 126531678
N-[(1S)-1-(6-bromo-2-methoxy-3-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide
CID 146236543
(R)-N-[(1S)-1-(4-bromo-3-methoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 176890367
(S)-N-[(1S)-1-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 163414410
(S)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 86732639
(S)-N-[(1R)-1-(7-bromonaphthalen-2-yl)ethyl]-2-methylpropane-2-sulfinamide
CID 118582712
N-[(1R)-1-(2-bromo-5-chlorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 121362441
1-(4-bromo-2-methoxyphenyl)-2,2-dimethylpropan-1-amine
CID 112705506
(S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 11565570
4-bromo-1-[bromo-(4-propan-2-ylphenyl)methyl]-2-methoxybenzene
CID 115369884
N-[(1R)-1-(4-bromo-2-chloro-3,5-diethoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 163283846

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-bromo-2-methoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(1S)-1-(4-bromo-2-methoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide (CID 139530916) is N-[(1S)-1-(4-bromo-2-methoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(1S)-1-(4-bromo-2-methoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(1S)-1-(4-bromo-2-methoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide is COc1cc(Br)ccc1[C@H](C)NS(=O)C(C)(C)C.
What is the InChIKey of N-[(1S)-1-(4-bromo-2-methoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is SPIWPOMRFKEHDC-JUGYALQGSA-N. The full InChI is InChI=1S/C13H20BrNO2S/c1-9(15-18(16)13(2,3)4)11-7-6-10(14)8-12(11)17-5/h6-9,15H,1-5H3/t9-,18?/m0/s1.
What are the key properties of N-[(1S)-1-(4-bromo-2-methoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide?
N-[(1S)-1-(4-bromo-2-methoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 334.28 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-bromo-2-methoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 139530916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).