N-[(1R)-1-(4-bromo-2-chloro-3,5-diethoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide

C16H25BrClNO3S — CID 163283846

IUPACN-[(1R)-1-(4-bromo-2-chloro-3,5-diethoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide
SMILESCCOc1cc([C@@H](C)NS(=O)C(C)(C)C)c(Cl)c(OCC)c1Br
InChIInChI=1S/C16H25BrClNO3S/c1-7-21-12-9-11(10(3)19-23(20)16(4,5)6)14(18)15(13(12)17)22-8-2/h9-10,19H,7-8H2,1-6H3/t10-,23?/m1/s1
InChIKeyBTDSRCYSNZCCFW-WXHONRPMSA-N
MW426.80 g/mol
LogP5.01
Rot. Bonds7

About N-[(1R)-1-(4-bromo-2-chloro-3,5-diethoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide

N-[(1R)-1-(4-bromo-2-chloro-3,5-diethoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 163283846) has the molecular formula C16H25BrClNO3S and a molecular weight of 426.80 g/mol. Its IUPAC name is N-[(1R)-1-(4-bromo-2-chloro-3,5-diethoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-bromo-2-chloro-3,5-diethoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide
PubChem CID163283846
Molecular FormulaC16H25BrClNO3S
Molecular Weight426.80 g/mol
Exact Mass425.04
IUPAC NameN-[(1R)-1-(4-bromo-2-chloro-3,5-diethoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide
SMILESCCOc1cc([C@@H](C)NS(=O)C(C)(C)C)c(Cl)c(OCC)c1Br
InChIInChI=1S/C16H25BrClNO3S/c1-7-21-12-9-11(10(3)19-23(20)16(4,5)6)14(18)15(13(12)17)22-8-2/h9-10,19H,7-8H2,1-6H3/t10-,23?/m1/s1
InChIKeyBTDSRCYSNZCCFW-WXHONRPMSA-N
XLogP5.01
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.80
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(1R)-1-(4-bromo-2-chloro-3,5-diethoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide with MolForge

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Related Compounds

(1R)-1-(4-bromo-2-chloro-3,5-diethoxyphenyl)ethanamine;hydrochloride
CID 155595709
N-[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 163283842
N-[(1R)-1-(2-bromo-5-chlorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 121362441
(R)-N-[(1R)-1-(4-bromo-2-chloro-3-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 163603996
N-[(1R)-1-(3-ethoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 172536135
(R)-N-[1-(2-chloro-3-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 172536184
ethyl 4-bromo-2-chloro-3,5-diethoxybenzoate
CID 155595638
N-[(1R)-1-[3-ethoxy-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 163283839
N-[(1R)-1-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 67510508
N-[1-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 67510510
N-[1-(2-chloroquinolin-3-yl)ethyl]-2-methylpropane-2-sulfinamide
CID 154591603
N-[1-(5-bromo-1-methyl-2-oxo-4-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide
CID 122588655

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-bromo-2-chloro-3,5-diethoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(1R)-1-(4-bromo-2-chloro-3,5-diethoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide (CID 163283846) is N-[(1R)-1-(4-bromo-2-chloro-3,5-diethoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(1R)-1-(4-bromo-2-chloro-3,5-diethoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(1R)-1-(4-bromo-2-chloro-3,5-diethoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide is CCOc1cc([C@@H](C)NS(=O)C(C)(C)C)c(Cl)c(OCC)c1Br.
What is the InChIKey of N-[(1R)-1-(4-bromo-2-chloro-3,5-diethoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is BTDSRCYSNZCCFW-WXHONRPMSA-N. The full InChI is InChI=1S/C16H25BrClNO3S/c1-7-21-12-9-11(10(3)19-23(20)16(4,5)6)14(18)15(13(12)17)22-8-2/h9-10,19H,7-8H2,1-6H3/t10-,23?/m1/s1.
What are the key properties of N-[(1R)-1-(4-bromo-2-chloro-3,5-diethoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide?
N-[(1R)-1-(4-bromo-2-chloro-3,5-diethoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 426.80 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-bromo-2-chloro-3,5-diethoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 163283846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).