[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate

C22H20F3N3O6S — CID 4551651

IUPAC[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
SMILESO=C(COC(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NC(=O)NC1CCCC1
InChIInChI=1S/C22H20F3N3O6S/c23-22(24,25)13-9-10-18(16(11-13)28(32)33)35-17-8-4-3-7-15(17)20(30)34-12-19(29)27-21(31)26-14-5-1-2-6-14/h3-4,7-11,14H,1-2,5-6,12H2,(H2,26,27,29,31)
InChIKeyWHNGVYHIERRMRK-UHFFFAOYSA-N
MW511.48 g/mol
LogP4.69
Rot. Bonds7

About [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate

[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate (PubChem CID 4551651) has the molecular formula C22H20F3N3O6S and a molecular weight of 511.48 g/mol. Its IUPAC name is [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
PubChem CID4551651
Molecular FormulaC22H20F3N3O6S
Molecular Weight511.48 g/mol
Exact Mass511.10
IUPAC Name[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
SMILESO=C(COC(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NC(=O)NC1CCCC1
InChIInChI=1S/C22H20F3N3O6S/c23-22(24,25)13-9-10-18(16(11-13)28(32)33)35-17-8-4-3-7-15(17)20(30)34-12-19(29)27-21(31)26-14-5-1-2-6-14/h3-4,7-11,14H,1-2,5-6,12H2,(H2,26,27,29,31)
InChIKeyWHNGVYHIERRMRK-UHFFFAOYSA-N
XLogP4.69
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.48
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-Oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 3350604
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate
CID 3987014
[2-Oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
CID 4240155
[2-(2-Methylpropylcarbamoylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
CID 4969586
[2-(Cyclohexylcarbamoylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2648672
[2-Oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
CID 4022842
[2-(1-Adamantylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
CID 4039042
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
CID 16283769
Ethyl 2-[4-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]-2-nitrophenyl]sulfanyl-5-fluorobenzoate
CID 124187835
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
CID 2100563
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
CID 2100564
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
CID 2487390

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate?
The IUPAC name of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate (CID 4551651) is [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate.
What is the SMILES notation for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate?
The canonical SMILES for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate is O=C(COC(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NC(=O)NC1CCCC1.
What is the InChIKey of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate?
The InChIKey is WHNGVYHIERRMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O6S/c23-22(24,25)13-9-10-18(16(11-13)28(32)33)35-17-8-4-3-7-15(17)20(30)34-12-19(29)27-21(31)26-14-5-1-2-6-14/h3-4,7-11,14H,1-2,5-6,12H2,(H2,26,27,29,31).
What are the key properties of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate?
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate has a molecular weight of 511.48 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate is sourced from PubChem (CID 4551651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).