N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide

C22H28N2O4S2 — CID 28557563

IUPACN-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
SMILESCSc1ccc([C@@H](C)NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIInChI=1S/C22H28N2O4S2/c1-17(19-6-8-20(29-2)9-7-19)23-22(25)12-5-18-3-10-21(11-4-18)30(26,27)24-13-15-28-16-14-24/h3-4,6-11,17H,5,12-16H2,1-2H3,(H,23,25)/t17-/m1/s1
InChIKeyDXNSENNIEPAEGT-QGZVFWFLSA-N
MW448.61 g/mol
LogP3.24
Rot. Bonds8

About N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide

N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide (PubChem CID 28557563) has the molecular formula C22H28N2O4S2 and a molecular weight of 448.61 g/mol. Its IUPAC name is N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
PubChem CID28557563
Molecular FormulaC22H28N2O4S2
Molecular Weight448.61 g/mol
Exact Mass448.15
IUPAC NameN-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
SMILESCSc1ccc([C@@H](C)NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIInChI=1S/C22H28N2O4S2/c1-17(19-6-8-20(29-2)9-7-19)23-22(25)12-5-18-3-10-21(11-4-18)30(26,27)24-13-15-28-16-14-24/h3-4,6-11,17H,5,12-16H2,1-2H3,(H,23,25)/t17-/m1/s1
InChIKeyDXNSENNIEPAEGT-QGZVFWFLSA-N
XLogP3.24
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 28557494
3-(4-morpholin-4-ylsulfonylphenyl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
CID 45352266
N-[1-(3-bromophenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 43873920
3-(4-morpholin-4-ylsulfonylphenyl)-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]propanamide
CID 30402422
3-[4-(methylsulfamoyl)phenyl]-N-[1-(4-methylsulfanylphenyl)ethyl]propanamide
CID 43873885
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 40938284
N-(1-phenylethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 17468734
2-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)-N-[1-(4-methylsulfanylphenyl)ethyl]acetamide
CID 43873738
3-(4-morpholin-4-ylsulfonylphenyl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]propanamide
CID 55621180
3-(4-morpholin-4-ylsulfonylphenyl)-N-(1-piperidin-1-ylpropan-2-yl)propanamide
CID 55652257
N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-3-[4-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]propanamide
CID 28556860
4-(4-methylsulfanylphenyl)sulfonylmorpholine
CID 967774

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide?
The IUPAC name of N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide (CID 28557563) is N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide.
What is the SMILES notation for N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide?
The canonical SMILES for N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide is CSc1ccc([C@@H](C)NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1.
What is the InChIKey of N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide?
The InChIKey is DXNSENNIEPAEGT-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H28N2O4S2/c1-17(19-6-8-20(29-2)9-7-19)23-22(25)12-5-18-3-10-21(11-4-18)30(26,27)24-13-15-28-16-14-24/h3-4,6-11,17H,5,12-16H2,1-2H3,(H,23,25)/t17-/m1/s1.
What are the key properties of N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide?
N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide has a molecular weight of 448.61 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 28557563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).