2-(3-ethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide

C20H26N2O6S2 — CID 30303519

IUPAC2-(3-ethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide
SMILESCCOc1cccc(N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C20H26N2O6S2/c1-5-28-18-8-6-7-17(13-18)22(30(4,26)27)14-20(23)21-15(2)16-9-11-19(12-10-16)29(3,24)25/h6-13,15H,5,14H2,1-4H3,(H,21,23)/t15-/m0/s1
InChIKeyRQIBOLNCJQBAKR-HNNXBMFYSA-N
MW454.57 g/mol
LogP2.13
Rot. Bonds9

About 2-(3-ethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide

2-(3-ethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide (PubChem CID 30303519) has the molecular formula C20H26N2O6S2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 2-(3-ethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(3-ethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide
PubChem CID30303519
Molecular FormulaC20H26N2O6S2
Molecular Weight454.57 g/mol
Exact Mass454.12
IUPAC Name2-(3-ethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide
SMILESCCOc1cccc(N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C20H26N2O6S2/c1-5-28-18-8-6-7-17(13-18)22(30(4,26)27)14-20(23)21-15(2)16-9-11-19(12-10-16)29(3,24)25/h6-13,15H,5,14H2,1-4H3,(H,21,23)/t15-/m0/s1
InChIKeyRQIBOLNCJQBAKR-HNNXBMFYSA-N
XLogP2.13
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-ethoxy-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)propyl]acetamide
CID 43901752
N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 28577972
N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2-(3-fluoro-N-methylsulfonylanilino)acetamide
CID 94019110
2-(3-chloro-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 43895448
2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide
CID 28631647
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-[(1R)-1-(4-ethoxyphenyl)ethyl]acetamide
CID 30304253
N-[1-(4-methylsulfonylphenyl)ethyl]-2-(N-methylsulfonyl-4-propoxyanilino)acetamide
CID 43901779
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(4-ethoxyphenyl)ethyl]acetamide
CID 43875485
N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide
CID 93487961
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide
CID 92680814
N-[1-(4-tert-butylphenyl)ethyl]-2-(N-methylsulfonyl-3-propan-2-yloxyanilino)acetamide
CID 132673941
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 30253344

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide?
The IUPAC name of 2-(3-ethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide (CID 30303519) is 2-(3-ethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(3-ethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide?
The canonical SMILES for 2-(3-ethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide is CCOc1cccc(N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)c1.
What is the InChIKey of 2-(3-ethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide?
The InChIKey is RQIBOLNCJQBAKR-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26N2O6S2/c1-5-28-18-8-6-7-17(13-18)22(30(4,26)27)14-20(23)21-15(2)16-9-11-19(12-10-16)29(3,24)25/h6-13,15H,5,14H2,1-4H3,(H,21,23)/t15-/m0/s1.
What are the key properties of 2-(3-ethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide?
2-(3-ethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide has a molecular weight of 454.57 g/mol, XLogP of 2.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide is sourced from PubChem (CID 30303519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).