[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate

C20H29N3O6S — CID 4857607

IUPAC[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OC(C)C(=O)NC(=O)NC2CCCCC2)cc1C
InChIInChI=1S/C20H29N3O6S/c1-13-9-10-17(11-14(13)2)30(27,28)21-12-18(24)29-15(3)19(25)23-20(26)22-16-7-5-4-6-8-16/h9-11,15-16,21H,4-8,12H2,1-3H3,(H2,22,23,25,26)
InChIKeyVFBDHBSMKZAYHD-UHFFFAOYSA-N
MW439.53 g/mol
LogP1.67
Rot. Bonds7

About [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate

[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate (PubChem CID 4857607) has the molecular formula C20H29N3O6S and a molecular weight of 439.53 g/mol. Its IUPAC name is [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
PubChem CID4857607
Molecular FormulaC20H29N3O6S
Molecular Weight439.53 g/mol
Exact Mass439.18
IUPAC Name[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OC(C)C(=O)NC(=O)NC2CCCCC2)cc1C
InChIInChI=1S/C20H29N3O6S/c1-13-9-10-17(11-14(13)2)30(27,28)21-12-18(24)29-15(3)19(25)23-20(26)22-16-7-5-4-6-8-16/h9-11,15-16,21H,4-8,12H2,1-3H3,(H2,22,23,25,26)
InChIKeyVFBDHBSMKZAYHD-UHFFFAOYSA-N
XLogP1.67
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(cyclohexylcarbamoylamino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
CID 16246186
[2-(Cyclopentylcarbamoylamino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 3353616
[2-(Cyclohexylcarbamoylamino)-2-oxoethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 4009574
[2-(Cyclohexylamino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2645852
[2-(Cyclohexylcarbamoylamino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 3906998
[1-(Carbamoylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 3990865
[1-(Ethylcarbamoylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 5154592
[2-Oxo-2-(2-phenylethylamino)ethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
CID 24982631
[1-[(2-Methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 25162703
[2-Oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 2410031
[1-(Cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfonylamino]propanoate
CID 2998645
[2-(Tert-butylcarbamoylamino)-2-oxoethyl] 2-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]acetate
CID 3259402

Frequently Asked Questions

What is the IUPAC name of [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The IUPAC name of [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate (CID 4857607) is [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The canonical SMILES for [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)NCC(=O)OC(C)C(=O)NC(=O)NC2CCCCC2)cc1C.
What is the InChIKey of [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The InChIKey is VFBDHBSMKZAYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O6S/c1-13-9-10-17(11-14(13)2)30(27,28)21-12-18(24)29-15(3)19(25)23-20(26)22-16-7-5-4-6-8-16/h9-11,15-16,21H,4-8,12H2,1-3H3,(H2,22,23,25,26).
What are the key properties of [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate has a molecular weight of 439.53 g/mol, XLogP of 1.67, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 4857607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).