(2S)-N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(2-fluorophenyl)sulfonylamino]propanamide

C21H27FN2O5S — CID 33239791

IUPAC(2S)-N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(2-fluorophenyl)sulfonylamino]propanamide
SMILESCCOc1ccc(CCNC(=O)[C@H](C)NS(=O)(=O)c2ccccc2F)cc1OCC
InChIInChI=1S/C21H27FN2O5S/c1-4-28-18-11-10-16(14-19(18)29-5-2)12-13-23-21(25)15(3)24-30(26,27)20-9-7-6-8-17(20)22/h6-11,14-15,24H,4-5,12-13H2,1-3H3,(H,23,25)/t15-/m0/s1
InChIKeyBZFXKYABUFHJEB-HNNXBMFYSA-N
MW438.52 g/mol
LogP2.65
Rot. Bonds11

About (2S)-N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(2-fluorophenyl)sulfonylamino]propanamide

(2S)-N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(2-fluorophenyl)sulfonylamino]propanamide (PubChem CID 33239791) has the molecular formula C21H27FN2O5S and a molecular weight of 438.52 g/mol. Its IUPAC name is (2S)-N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(2-fluorophenyl)sulfonylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(2-fluorophenyl)sulfonylamino]propanamide
PubChem CID33239791
Molecular FormulaC21H27FN2O5S
Molecular Weight438.52 g/mol
Exact Mass438.16
IUPAC Name(2S)-N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(2-fluorophenyl)sulfonylamino]propanamide
SMILESCCOc1ccc(CCNC(=O)[C@H](C)NS(=O)(=O)c2ccccc2F)cc1OCC
InChIInChI=1S/C21H27FN2O5S/c1-4-28-18-11-10-16(14-19(18)29-5-2)12-13-23-21(25)15(3)24-30(26,27)20-9-7-6-8-17(20)22/h6-11,14-15,24H,4-5,12-13H2,1-3H3,(H,23,25)/t15-/m0/s1
InChIKeyBZFXKYABUFHJEB-HNNXBMFYSA-N
XLogP2.65
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-acetamido-N-[2-(3,4-diethoxyphenyl)ethyl]propanamide
CID 78778592
2-chloro-N-[2-(3,4-diethoxyphenyl)ethyl]propanamide
CID 43244618
2-[2-[(2-fluorophenyl)sulfonylamino]propanoylamino]acetic acid
CID 119350026
1-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-3-(2-fluorophenyl)urea
CID 108891607
N-[2-(3,4-diethoxyphenyl)ethyl]-2-methylpentanamide
CID 78778646
2-[(5-chloro-2-ethoxyphenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide
CID 43890949
1-[2-(3,4-diethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)urea
CID 108871526
(2S)-N-[1-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propyl]-2-[(2-fluorophenyl)sulfonylamino]propanamide
CID 55958606
2-[(5-chloro-2-ethoxyphenyl)sulfonylamino]-N-(3-hydroxypropyl)propanamide
CID 43890329
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)sulfonylamino]propanamide
CID 27658928
2-amino-N-[2-(3,4-diethoxyphenyl)ethyl]benzamide
CID 119943708
1-[2-(4-chlorophenyl)ethyl]-3-[2-(3,4-diethoxyphenyl)ethyl]urea
CID 108891954

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(2-fluorophenyl)sulfonylamino]propanamide?
The IUPAC name of (2S)-N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(2-fluorophenyl)sulfonylamino]propanamide (CID 33239791) is (2S)-N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(2-fluorophenyl)sulfonylamino]propanamide.
What is the SMILES notation for (2S)-N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(2-fluorophenyl)sulfonylamino]propanamide?
The canonical SMILES for (2S)-N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(2-fluorophenyl)sulfonylamino]propanamide is CCOc1ccc(CCNC(=O)[C@H](C)NS(=O)(=O)c2ccccc2F)cc1OCC.
What is the InChIKey of (2S)-N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(2-fluorophenyl)sulfonylamino]propanamide?
The InChIKey is BZFXKYABUFHJEB-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H27FN2O5S/c1-4-28-18-11-10-16(14-19(18)29-5-2)12-13-23-21(25)15(3)24-30(26,27)20-9-7-6-8-17(20)22/h6-11,14-15,24H,4-5,12-13H2,1-3H3,(H,23,25)/t15-/m0/s1.
What are the key properties of (2S)-N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(2-fluorophenyl)sulfonylamino]propanamide?
(2S)-N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(2-fluorophenyl)sulfonylamino]propanamide has a molecular weight of 438.52 g/mol, XLogP of 2.65, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(2-fluorophenyl)sulfonylamino]propanamide is sourced from PubChem (CID 33239791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).