ethyl 1-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]cyclohexane-1-carboxylate

C20H28N2O6S — CID 55968191

IUPACethyl 1-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NC(=O)CN(C)S(=O)(=O)c2ccc(C(C)=O)cc2)CCCCC1
InChIInChI=1S/C20H28N2O6S/c1-4-28-19(25)20(12-6-5-7-13-20)21-18(24)14-22(3)29(26,27)17-10-8-16(9-11-17)15(2)23/h8-11H,4-7,12-14H2,1-3H3,(H,21,24)
InChIKeyYFUPFAKTDOPHQH-UHFFFAOYSA-N
MW424.52 g/mol
LogP1.89
Rot. Bonds8

About ethyl 1-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]cyclohexane-1-carboxylate

ethyl 1-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]cyclohexane-1-carboxylate (PubChem CID 55968191) has the molecular formula C20H28N2O6S and a molecular weight of 424.52 g/mol. Its IUPAC name is ethyl 1-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]cyclohexane-1-carboxylate
PubChem CID55968191
Molecular FormulaC20H28N2O6S
Molecular Weight424.52 g/mol
Exact Mass424.17
IUPAC Nameethyl 1-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NC(=O)CN(C)S(=O)(=O)c2ccc(C(C)=O)cc2)CCCCC1
InChIInChI=1S/C20H28N2O6S/c1-4-28-19(25)20(12-6-5-7-13-20)21-18(24)14-22(3)29(26,27)17-10-8-16(9-11-17)15(2)23/h8-11H,4-7,12-14H2,1-3H3,(H,21,24)
InChIKeyYFUPFAKTDOPHQH-UHFFFAOYSA-N
XLogP1.89
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 60731070
ethyl 1-[[4-[(2-methoxyphenyl)-methylsulfamoyl]benzoyl]amino]cyclohexane-1-carboxylate
CID 55969332
methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 3685152
ethyl 1-[[3-(dimethylsulfamoyl)benzoyl]amino]cyclohexane-1-carboxylate
CID 55969208
2-[(4-acetylphenyl)sulfonyl-methylamino]-N-(4-ethoxyphenyl)acetamide
CID 2695434
N-[1-(aminomethyl)cyclopentyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide
CID 119565832
4-acetyl-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 115776811
2-[(4-acetylphenyl)sulfonyl-methylamino]-N-methyl-N-(4-methylpentan-2-yl)acetamide
CID 55584143
(4-methoxyphenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 24650561
2-[(4-acetylphenyl)sulfonyl-methylamino]-N-(4-tert-butylphenyl)acetamide
CID 7919004
2-[(4-acetylphenyl)sulfonyl-methylamino]-N-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]acetamide
CID 52510634
N-[3-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]-4-methylphenyl]propanamide
CID 55725015

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]cyclohexane-1-carboxylate (CID 55968191) is ethyl 1-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]cyclohexane-1-carboxylate is CCOC(=O)C1(NC(=O)CN(C)S(=O)(=O)c2ccc(C(C)=O)cc2)CCCCC1.
What is the InChIKey of ethyl 1-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]cyclohexane-1-carboxylate?
The InChIKey is YFUPFAKTDOPHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6S/c1-4-28-19(25)20(12-6-5-7-13-20)21-18(24)14-22(3)29(26,27)17-10-8-16(9-11-17)15(2)23/h8-11H,4-7,12-14H2,1-3H3,(H,21,24).
What are the key properties of ethyl 1-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]cyclohexane-1-carboxylate?
ethyl 1-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]cyclohexane-1-carboxylate has a molecular weight of 424.52 g/mol, XLogP of 1.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 55968191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).