N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-[4-(dimethylsulfamoyl)phenyl]propanamide

C21H28N2O5S — CID 28557368

IUPACN-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-[4-(dimethylsulfamoyl)phenyl]propanamide
SMILESCOc1ccc([C@H](C)NC(=O)CCc2ccc(S(=O)(=O)N(C)C)cc2)cc1OC
InChIInChI=1S/C21H28N2O5S/c1-15(17-9-12-19(27-4)20(14-17)28-5)22-21(24)13-8-16-6-10-18(11-7-16)29(25,26)23(2)3/h6-7,9-12,14-15H,8,13H2,1-5H3,(H,22,24)/t15-/m0/s1
InChIKeyFECJHSIPBAXVJP-HNNXBMFYSA-N
MW420.53 g/mol
LogP2.76
Rot. Bonds9

About N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-[4-(dimethylsulfamoyl)phenyl]propanamide

N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-[4-(dimethylsulfamoyl)phenyl]propanamide (PubChem CID 28557368) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-[4-(dimethylsulfamoyl)phenyl]propanamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-[4-(dimethylsulfamoyl)phenyl]propanamide
PubChem CID28557368
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC NameN-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-[4-(dimethylsulfamoyl)phenyl]propanamide
SMILESCOc1ccc([C@H](C)NC(=O)CCc2ccc(S(=O)(=O)N(C)C)cc2)cc1OC
InChIInChI=1S/C21H28N2O5S/c1-15(17-9-12-19(27-4)20(14-17)28-5)22-21(24)13-8-16-6-10-18(11-7-16)29(25,26)23(2)3/h6-7,9-12,14-15H,8,13H2,1-5H3,(H,22,24)/t15-/m0/s1
InChIKeyFECJHSIPBAXVJP-HNNXBMFYSA-N
XLogP2.76
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(diethylsulfamoyl)phenyl]-N-[1-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 43873897
N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(4-methylphenyl)propanamide
CID 43886279
3-[4-(dimethylsulfamoyl)phenyl]-N-[(1S)-1-(2-methoxyphenyl)ethyl]propanamide
CID 28557375
N-[1-(3,4-diethoxyphenyl)ethyl]-3-[5-(dimethylsulfamoyl)-2-methoxyphenyl]propanamide
CID 133199388
3-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide
CID 100754253
N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 55595817
3-(3,4-diethoxyphenyl)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 99949595
4-(4-acetyl-2-methoxyphenoxy)-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]butanamide
CID 55892746
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 43871944
3-(4-cyanophenyl)-N-[1-(4-ethoxy-3-methoxyphenyl)ethyl]propanamide
CID 46414728
3-(3-chlorophenyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 127122091
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetamide
CID 28546620

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-[4-(dimethylsulfamoyl)phenyl]propanamide?
The IUPAC name of N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-[4-(dimethylsulfamoyl)phenyl]propanamide (CID 28557368) is N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-[4-(dimethylsulfamoyl)phenyl]propanamide.
What is the SMILES notation for N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-[4-(dimethylsulfamoyl)phenyl]propanamide?
The canonical SMILES for N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-[4-(dimethylsulfamoyl)phenyl]propanamide is COc1ccc([C@H](C)NC(=O)CCc2ccc(S(=O)(=O)N(C)C)cc2)cc1OC.
What is the InChIKey of N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-[4-(dimethylsulfamoyl)phenyl]propanamide?
The InChIKey is FECJHSIPBAXVJP-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H28N2O5S/c1-15(17-9-12-19(27-4)20(14-17)28-5)22-21(24)13-8-16-6-10-18(11-7-16)29(25,26)23(2)3/h6-7,9-12,14-15H,8,13H2,1-5H3,(H,22,24)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-[4-(dimethylsulfamoyl)phenyl]propanamide?
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-[4-(dimethylsulfamoyl)phenyl]propanamide has a molecular weight of 420.53 g/mol, XLogP of 2.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-[4-(dimethylsulfamoyl)phenyl]propanamide is sourced from PubChem (CID 28557368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).