N-[1-(4-bromophenyl)-3-(4-methoxyphenoxy)prop-2-ynyl]-2-methylpropane-2-sulfinamide

C20H22BrNO3S — CID 135066871

IUPACN-[1-(4-bromophenyl)-3-(4-methoxyphenoxy)prop-2-ynyl]-2-methylpropane-2-sulfinamide
SMILESCOc1ccc(OC#CC(NS(=O)C(C)(C)C)c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H22BrNO3S/c1-20(2,3)26(23)22-19(15-5-7-16(21)8-6-15)13-14-25-18-11-9-17(24-4)10-12-18/h5-12,19,22H,1-4H3
InChIKeyWUUULSPZIUCHGL-UHFFFAOYSA-N
MW436.37 g/mol
LogP4.59
Rot. Bonds5

About N-[1-(4-bromophenyl)-3-(4-methoxyphenoxy)prop-2-ynyl]-2-methylpropane-2-sulfinamide

N-[1-(4-bromophenyl)-3-(4-methoxyphenoxy)prop-2-ynyl]-2-methylpropane-2-sulfinamide (PubChem CID 135066871) has the molecular formula C20H22BrNO3S and a molecular weight of 436.37 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)-3-(4-methoxyphenoxy)prop-2-ynyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)-3-(4-methoxyphenoxy)prop-2-ynyl]-2-methylpropane-2-sulfinamide
PubChem CID135066871
Molecular FormulaC20H22BrNO3S
Molecular Weight436.37 g/mol
Exact Mass435.05
IUPAC NameN-[1-(4-bromophenyl)-3-(4-methoxyphenoxy)prop-2-ynyl]-2-methylpropane-2-sulfinamide
SMILESCOc1ccc(OC#CC(NS(=O)C(C)(C)C)c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H22BrNO3S/c1-20(2,3)26(23)22-19(15-5-7-16(21)8-6-15)13-14-25-18-11-9-17(24-4)10-12-18/h5-12,19,22H,1-4H3
InChIKeyWUUULSPZIUCHGL-UHFFFAOYSA-N
XLogP4.59
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.37
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-(4-methoxyphenyl)but-3-enyl]-2-methylpropane-2-sulfinamide
CID 101416899
(S)-2-methyl-N-[(1R)-3-[(2-methylpropan-2-yl)oxy]-1-(4-nitrophenyl)prop-2-ynyl]propane-2-sulfinamide
CID 135002829
N-[(1R,2R)-1,2-bis(4-bromophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide
CID 53241861
(R)-2-methyl-N-[(1R)-1-phenyl-3-trimethylsilylprop-2-ynyl]propane-2-sulfinamide
CID 46177997
(S)-N-[(1S,2S)-1-(4-methoxyphenyl)-2-phenylbut-3-enyl]-2-methylpropane-2-sulfinamide
CID 134941098
N-[(4-bromophenyl)-phenylmethyl]-2-methylpropane-2-sulfinamide
CID 89462500
N-[(1R)-3-chloro-1-phenylprop-2-ynyl]-2-methylpropane-2-sulfinamide
CID 122211942
N-[(1S)-3-chloro-1-phenylprop-2-ynyl]-2-methylpropane-2-sulfinamide
CID 122211943
(S)-N-[(1R)-1-(7-bromonaphthalen-2-yl)ethyl]-2-methylpropane-2-sulfinamide
CID 118582712
(R)-N-[(1S)-1-(4-bromo-3-methoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 176890367
N-[(R)-(2-ditert-butylphosphanylphenyl)-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide
CID 162393889
N-[(1S)-1-(4-chlorophenyl)-3-(4-methoxyphenyl)propyl]-2-methylpropane-2-sulfinamide
CID 140528978

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)-3-(4-methoxyphenoxy)prop-2-ynyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[1-(4-bromophenyl)-3-(4-methoxyphenoxy)prop-2-ynyl]-2-methylpropane-2-sulfinamide (CID 135066871) is N-[1-(4-bromophenyl)-3-(4-methoxyphenoxy)prop-2-ynyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[1-(4-bromophenyl)-3-(4-methoxyphenoxy)prop-2-ynyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[1-(4-bromophenyl)-3-(4-methoxyphenoxy)prop-2-ynyl]-2-methylpropane-2-sulfinamide is COc1ccc(OC#CC(NS(=O)C(C)(C)C)c2ccc(Br)cc2)cc1.
What is the InChIKey of N-[1-(4-bromophenyl)-3-(4-methoxyphenoxy)prop-2-ynyl]-2-methylpropane-2-sulfinamide?
The InChIKey is WUUULSPZIUCHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO3S/c1-20(2,3)26(23)22-19(15-5-7-16(21)8-6-15)13-14-25-18-11-9-17(24-4)10-12-18/h5-12,19,22H,1-4H3.
What are the key properties of N-[1-(4-bromophenyl)-3-(4-methoxyphenoxy)prop-2-ynyl]-2-methylpropane-2-sulfinamide?
N-[1-(4-bromophenyl)-3-(4-methoxyphenoxy)prop-2-ynyl]-2-methylpropane-2-sulfinamide has a molecular weight of 436.37 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)-3-(4-methoxyphenoxy)prop-2-ynyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 135066871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).