[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate

C20H29N3O6S — CID 18204253

IUPAC[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N(C)C2CCCCC2)cc1
InChIInChI=1S/C20H29N3O6S/c1-15(24)21-16-9-11-18(12-10-16)30(27,28)22(2)13-20(26)29-14-19(25)23(3)17-7-5-4-6-8-17/h9-12,17H,4-8,13-14H2,1-3H3,(H,21,24)
InChIKeyAJPGSYKJTWHIJH-UHFFFAOYSA-N
MW439.53 g/mol
LogP1.60
Rot. Bonds8

About [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate

[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate (PubChem CID 18204253) has the molecular formula C20H29N3O6S and a molecular weight of 439.53 g/mol. Its IUPAC name is [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
PubChem CID18204253
Molecular FormulaC20H29N3O6S
Molecular Weight439.53 g/mol
Exact Mass439.18
IUPAC Name[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N(C)C2CCCCC2)cc1
InChIInChI=1S/C20H29N3O6S/c1-15(24)21-16-9-11-18(12-10-16)30(27,28)22(2)13-20(26)29-14-19(25)23(3)17-7-5-4-6-8-17/h9-12,17H,4-8,13-14H2,1-3H3,(H,21,24)
InChIKeyAJPGSYKJTWHIJH-UHFFFAOYSA-N
XLogP1.60
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate with MolForge

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Related Compounds

[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 24982761
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 51723611
(2-oxocyclohexyl) 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 25163420
2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-cyclohexylacetamide
CID 2640186
2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-(cyclopropylmethyl)acetamide
CID 43047270
[2-[4-[cyclohexyl(methyl)sulfamoyl]anilino]-2-oxoethyl] 4-oxopentanoate
CID 9199124
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 2475617
(4-cyanophenyl)methyl 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 7870968
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 9455488
N-[4-[benzyl(methyl)sulfamoyl]phenyl]-2-[cyclohexyl(methyl)amino]acetamide
CID 55409399
N-cyclohexyl-2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-methylacetamide
CID 55537250
[4-[cyclohexyl(methyl)sulfamoyl]phenyl]urea
CID 135231517

Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
The IUPAC name of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate (CID 18204253) is [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate is CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N(C)C2CCCCC2)cc1.
What is the InChIKey of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
The InChIKey is AJPGSYKJTWHIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O6S/c1-15(24)21-16-9-11-18(12-10-16)30(27,28)22(2)13-20(26)29-14-19(25)23(3)17-7-5-4-6-8-17/h9-12,17H,4-8,13-14H2,1-3H3,(H,21,24).
What are the key properties of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate has a molecular weight of 439.53 g/mol, XLogP of 1.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 18204253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).