(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide

C27H32N2O7S — CID 28538195

IUPAC(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCOc1ccc(CCNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C27H32N2O7S/c1-33-23-12-10-20(17-25(23)35-3)14-15-28-27(30)22(16-19-8-6-5-7-9-19)29-37(31,32)21-11-13-24(34-2)26(18-21)36-4/h5-13,17-18,22,29H,14-16H2,1-4H3,(H,28,30)/t22-/m0/s1
InChIKeyZNAIYKCKISCMCH-QFIPXVFZSA-N
MW528.63 g/mol
LogP2.97
Rot. Bonds13

About (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide

(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 28538195) has the molecular formula C27H32N2O7S and a molecular weight of 528.63 g/mol. Its IUPAC name is (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
PubChem CID28538195
Molecular FormulaC27H32N2O7S
Molecular Weight528.63 g/mol
Exact Mass528.19
IUPAC Name(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCOc1ccc(CCNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C27H32N2O7S/c1-33-23-12-10-20(17-25(23)35-3)14-15-28-27(30)22(16-19-8-6-5-7-9-19)29-37(31,32)21-11-13-24(34-2)26(18-21)36-4/h5-13,17-18,22,29H,14-16H2,1-4H3,(H,28,30)/t22-/m0/s1
InChIKeyZNAIYKCKISCMCH-QFIPXVFZSA-N
XLogP2.97
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.63
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-(2-phenylethyl)propanamide
CID 43870750
(2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-(2-methoxyethyl)-3-phenylpropanamide
CID 28538128
(2R)-N-benzyl-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 28538141
2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 43874784
(2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide
CID 28538144
2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-propan-2-ylpropanamide
CID 43870729
(2R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide
CID 28538234
N-[(2-chlorophenyl)methyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43870745
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43890705
(2R)-N-(3,5-dichlorophenyl)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 28538432
2-[(5-chloro-2-ethoxyphenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide
CID 43890949
(2R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-(3,5-dimethylphenyl)-3-phenylpropanamide
CID 28538298

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide (CID 28538195) is (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide is COc1ccc(CCNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide?
The InChIKey is ZNAIYKCKISCMCH-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H32N2O7S/c1-33-23-12-10-20(17-25(23)35-3)14-15-28-27(30)22(16-19-8-6-5-7-9-19)29-37(31,32)21-11-13-24(34-2)26(18-21)36-4/h5-13,17-18,22,29H,14-16H2,1-4H3,(H,28,30)/t22-/m0/s1.
What are the key properties of (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide?
(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 528.63 g/mol, XLogP of 2.97, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 28538195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).