2-[tert-butylsulfinyl(methyl)amino]-N-(4-methoxyphenyl)-3-phenylpropanamide

C21H28N2O3S — CID 78162985

IUPAC2-[tert-butylsulfinyl(methyl)amino]-N-(4-methoxyphenyl)-3-phenylpropanamide
SMILESCOc1ccc(NC(=O)C(Cc2ccccc2)N(C)S(=O)C(C)(C)C)cc1
InChIInChI=1S/C21H28N2O3S/c1-21(2,3)27(25)23(4)19(15-16-9-7-6-8-10-16)20(24)22-17-11-13-18(26-5)14-12-17/h6-14,19H,15H2,1-5H3,(H,22,24)
InChIKeySQNRXWKTNUPCKQ-UHFFFAOYSA-N
MW388.53 g/mol
LogP3.64
Rot. Bonds7

About 2-[tert-butylsulfinyl(methyl)amino]-N-(4-methoxyphenyl)-3-phenylpropanamide

2-[tert-butylsulfinyl(methyl)amino]-N-(4-methoxyphenyl)-3-phenylpropanamide (PubChem CID 78162985) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is 2-[tert-butylsulfinyl(methyl)amino]-N-(4-methoxyphenyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-[tert-butylsulfinyl(methyl)amino]-N-(4-methoxyphenyl)-3-phenylpropanamide
PubChem CID78162985
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Name2-[tert-butylsulfinyl(methyl)amino]-N-(4-methoxyphenyl)-3-phenylpropanamide
SMILESCOc1ccc(NC(=O)C(Cc2ccccc2)N(C)S(=O)C(C)(C)C)cc1
InChIInChI=1S/C21H28N2O3S/c1-21(2,3)27(25)23(4)19(15-16-9-7-6-8-10-16)20(24)22-17-11-13-18(26-5)14-12-17/h6-14,19H,15H2,1-5H3,(H,22,24)
InChIKeySQNRXWKTNUPCKQ-UHFFFAOYSA-N
XLogP3.64
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzyl-N-(4-methoxyphenyl)-3-sulfanylpropanamide
CID 19904478
(3R)-3-benzyl-4-(4-methoxyanilino)-4-oxobutanoate
CID 6936206
(2R)-2-[benzyl-[(1R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-phenylcyclohex-2-en-1-yl]amino]-N-(4-methoxyphenyl)-3-phenylpropanamide
CID 44598587
(3S)-2-N-(4-methoxyphenyl)-4-phenylbut-1-ene-2,3-diamine
CID 145175993
2-cyano-3-(4-methoxyphenyl)-N-phenylpropanamide
CID 15168845
(2S,3R)-4-anilino-3-[(4-methoxyphenyl)methyl]-2-methyl-4-oxobutanoic acid
CID 768545
2-[(2-hydroxy-2-methylpropyl)-methylamino]-N-(4-methoxyphenyl)propanamide
CID 111750353
2-[(2-anilino-2-oxoethyl)-methylamino]-N-(4-methoxyphenyl)propanamide
CID 86979725
N-(4-methoxyphenyl)-2-[methyl-[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]amino]acetamide
CID 9222696
N-(4-methoxyphenyl)-2-[methyl-[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]amino]acetamide
CID 9222694
1-[(4-tert-butylphenyl)methyl]-1-(1,2-diphenylethyl)-3-(4-methoxyphenyl)urea
CID 42697609
3-[[1-(4-methoxyanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride
CID 119911900

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butylsulfinyl(methyl)amino]-N-(4-methoxyphenyl)-3-phenylpropanamide?
The IUPAC name of 2-[tert-butylsulfinyl(methyl)amino]-N-(4-methoxyphenyl)-3-phenylpropanamide (CID 78162985) is 2-[tert-butylsulfinyl(methyl)amino]-N-(4-methoxyphenyl)-3-phenylpropanamide.
What is the SMILES notation for 2-[tert-butylsulfinyl(methyl)amino]-N-(4-methoxyphenyl)-3-phenylpropanamide?
The canonical SMILES for 2-[tert-butylsulfinyl(methyl)amino]-N-(4-methoxyphenyl)-3-phenylpropanamide is COc1ccc(NC(=O)C(Cc2ccccc2)N(C)S(=O)C(C)(C)C)cc1.
What is the InChIKey of 2-[tert-butylsulfinyl(methyl)amino]-N-(4-methoxyphenyl)-3-phenylpropanamide?
The InChIKey is SQNRXWKTNUPCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-21(2,3)27(25)23(4)19(15-16-9-7-6-8-10-16)20(24)22-17-11-13-18(26-5)14-12-17/h6-14,19H,15H2,1-5H3,(H,22,24).
What are the key properties of 2-[tert-butylsulfinyl(methyl)amino]-N-(4-methoxyphenyl)-3-phenylpropanamide?
2-[tert-butylsulfinyl(methyl)amino]-N-(4-methoxyphenyl)-3-phenylpropanamide has a molecular weight of 388.53 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butylsulfinyl(methyl)amino]-N-(4-methoxyphenyl)-3-phenylpropanamide is sourced from PubChem (CID 78162985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).