[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate

C16H16ClF2NO5S — CID 7699909

IUPAC[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
SMILESO=C(OCC(=O)N(C1CC1)[C@H]1CCS(=O)(=O)C1)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C16H16ClF2NO5S/c17-12-6-14(19)13(18)5-11(12)16(22)25-7-15(21)20(9-1-2-9)10-3-4-26(23,24)8-10/h5-6,9-10H,1-4,7-8H2/t10-/m0/s1
InChIKeyALPCWMSUUIMPBK-JTQLQIEISA-N
MW407.82 g/mol
LogP1.95
Rot. Bonds5

About [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate

[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate (PubChem CID 7699909) has the molecular formula C16H16ClF2NO5S and a molecular weight of 407.82 g/mol. Its IUPAC name is [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate.

Molecular Properties

Compound Name[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
PubChem CID7699909
Molecular FormulaC16H16ClF2NO5S
Molecular Weight407.82 g/mol
Exact Mass407.04
IUPAC Name[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
SMILESO=C(OCC(=O)N(C1CC1)[C@H]1CCS(=O)(=O)C1)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C16H16ClF2NO5S/c17-12-6-14(19)13(18)5-11(12)16(22)25-7-15(21)20(9-1-2-9)10-3-4-26(23,24)8-10/h5-6,9-10H,1-4,7-8H2/t10-/m0/s1
InChIKeyALPCWMSUUIMPBK-JTQLQIEISA-N
XLogP1.95
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.82
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The IUPAC name of [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate (CID 7699909) is [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate.
What is the SMILES notation for [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The canonical SMILES for [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate is O=C(OCC(=O)N(C1CC1)[C@H]1CCS(=O)(=O)C1)c1cc(F)c(F)cc1Cl.
What is the InChIKey of [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The InChIKey is ALPCWMSUUIMPBK-JTQLQIEISA-N. The full InChI is InChI=1S/C16H16ClF2NO5S/c17-12-6-14(19)13(18)5-11(12)16(22)25-7-15(21)20(9-1-2-9)10-3-4-26(23,24)8-10/h5-6,9-10H,1-4,7-8H2/t10-/m0/s1.
What are the key properties of [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate has a molecular weight of 407.82 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate is sourced from PubChem (CID 7699909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).