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

C22H28N2O3S2 — CID 28557494

IUPACN-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESCSc1ccc([C@@H](C)NC(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C22H28N2O3S2/c1-17(19-8-10-20(28-2)11-9-19)23-22(25)14-7-18-5-12-21(13-6-18)29(26,27)24-15-3-4-16-24/h5-6,8-13,17H,3-4,7,14-16H2,1-2H3,(H,23,25)/t17-/m1/s1
InChIKeySGCJAZKAFGSSEA-QGZVFWFLSA-N
MW432.61 g/mol
LogP4.00
Rot. Bonds8

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

N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide (PubChem CID 28557494) has the molecular formula C22H28N2O3S2 and a molecular weight of 432.61 g/mol. Its IUPAC name is N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
PubChem CID28557494
Molecular FormulaC22H28N2O3S2
Molecular Weight432.61 g/mol
Exact Mass432.15
IUPAC NameN-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESCSc1ccc([C@@H](C)NC(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C22H28N2O3S2/c1-17(19-8-10-20(28-2)11-9-19)23-22(25)14-7-18-5-12-21(13-6-18)29(26,27)24-15-3-4-16-24/h5-6,8-13,17H,3-4,7,14-16H2,1-2H3,(H,23,25)/t17-/m1/s1
InChIKeySGCJAZKAFGSSEA-QGZVFWFLSA-N
XLogP4.00
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 28557563
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-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]acetamide
CID 28554554
3-[4-(methylsulfamoyl)phenyl]-N-[1-(4-methylsulfanylphenyl)ethyl]propanamide
CID 43873885
(2R)-3-methyl-2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]butanoic acid
CID 119368533
N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-3-[4-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]propanamide
CID 28556860
(2R)-4-methyl-2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]pentanoic acid
CID 119363512
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[1-(2,4-difluorophenyl)ethyl]propanamide
CID 112763791
3-(4-propan-2-ylphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 55771343
N-(6-methylheptan-2-yl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 24677488
(2S)-2-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-4-methylpentanoate
CID 9292221

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The IUPAC name of N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide (CID 28557494) is N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide.
What is the SMILES notation for N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The canonical SMILES for N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide is CSc1ccc([C@@H](C)NC(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1.
What is the InChIKey of N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The InChIKey is SGCJAZKAFGSSEA-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H28N2O3S2/c1-17(19-8-10-20(28-2)11-9-19)23-22(25)14-7-18-5-12-21(13-6-18)29(26,27)24-15-3-4-16-24/h5-6,8-13,17H,3-4,7,14-16H2,1-2H3,(H,23,25)/t17-/m1/s1.
What are the key properties of N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide has a molecular weight of 432.61 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 28557494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).