chloro (2R)-2-chloro-2-[[3-[(Z)-5-[methyl(methylsulfonyl)amino]pent-1-enyl]benzoyl]amino]acetate

C16H20Cl2N2O5S — CID 138465370

IUPACchloro (2R)-2-chloro-2-[[3-[(Z)-5-[methyl(methylsulfonyl)amino]pent-1-enyl]benzoyl]amino]acetate
SMILESCN(CCC/C=C\c1cccc(C(=O)N[C@H](Cl)C(=O)OCl)c1)S(C)(=O)=O
InChIInChI=1S/C16H20Cl2N2O5S/c1-20(26(2,23)24)10-5-3-4-7-12-8-6-9-13(11-12)15(21)19-14(17)16(22)25-18/h4,6-9,11,14H,3,5,10H2,1-2H3,(H,19,21)/b7-4-/t14-/m0/s1
InChIKeyAZWQKLYXNUVXCX-ZBKLQPJUSA-N
MW423.32 g/mol
LogP2.36
Rot. Bonds9

About chloro (2R)-2-chloro-2-[[3-[(Z)-5-[methyl(methylsulfonyl)amino]pent-1-enyl]benzoyl]amino]acetate

chloro (2R)-2-chloro-2-[[3-[(Z)-5-[methyl(methylsulfonyl)amino]pent-1-enyl]benzoyl]amino]acetate (PubChem CID 138465370) has the molecular formula C16H20Cl2N2O5S and a molecular weight of 423.32 g/mol. Its IUPAC name is chloro (2R)-2-chloro-2-[[3-[(Z)-5-[methyl(methylsulfonyl)amino]pent-1-enyl]benzoyl]amino]acetate.

Molecular Properties

Compound Namechloro (2R)-2-chloro-2-[[3-[(Z)-5-[methyl(methylsulfonyl)amino]pent-1-enyl]benzoyl]amino]acetate
PubChem CID138465370
Molecular FormulaC16H20Cl2N2O5S
Molecular Weight423.32 g/mol
Exact Mass422.05
IUPAC Namechloro (2R)-2-chloro-2-[[3-[(Z)-5-[methyl(methylsulfonyl)amino]pent-1-enyl]benzoyl]amino]acetate
SMILESCN(CCC/C=C\c1cccc(C(=O)N[C@H](Cl)C(=O)OCl)c1)S(C)(=O)=O
InChIInChI=1S/C16H20Cl2N2O5S/c1-20(26(2,23)24)10-5-3-4-7-12-8-6-9-13(11-12)15(21)19-14(17)16(22)25-18/h4,6-9,11,14H,3,5,10H2,1-2H3,(H,19,21)/b7-4-/t14-/m0/s1
InChIKeyAZWQKLYXNUVXCX-ZBKLQPJUSA-N
XLogP2.36
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.32
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of chloro (2R)-2-chloro-2-[[3-[(Z)-5-[methyl(methylsulfonyl)amino]pent-1-enyl]benzoyl]amino]acetate?
The IUPAC name of chloro (2R)-2-chloro-2-[[3-[(Z)-5-[methyl(methylsulfonyl)amino]pent-1-enyl]benzoyl]amino]acetate (CID 138465370) is chloro (2R)-2-chloro-2-[[3-[(Z)-5-[methyl(methylsulfonyl)amino]pent-1-enyl]benzoyl]amino]acetate.
What is the SMILES notation for chloro (2R)-2-chloro-2-[[3-[(Z)-5-[methyl(methylsulfonyl)amino]pent-1-enyl]benzoyl]amino]acetate?
The canonical SMILES for chloro (2R)-2-chloro-2-[[3-[(Z)-5-[methyl(methylsulfonyl)amino]pent-1-enyl]benzoyl]amino]acetate is CN(CCC/C=C\c1cccc(C(=O)N[C@H](Cl)C(=O)OCl)c1)S(C)(=O)=O.
What is the InChIKey of chloro (2R)-2-chloro-2-[[3-[(Z)-5-[methyl(methylsulfonyl)amino]pent-1-enyl]benzoyl]amino]acetate?
The InChIKey is AZWQKLYXNUVXCX-ZBKLQPJUSA-N. The full InChI is InChI=1S/C16H20Cl2N2O5S/c1-20(26(2,23)24)10-5-3-4-7-12-8-6-9-13(11-12)15(21)19-14(17)16(22)25-18/h4,6-9,11,14H,3,5,10H2,1-2H3,(H,19,21)/b7-4-/t14-/m0/s1.
What are the key properties of chloro (2R)-2-chloro-2-[[3-[(Z)-5-[methyl(methylsulfonyl)amino]pent-1-enyl]benzoyl]amino]acetate?
chloro (2R)-2-chloro-2-[[3-[(Z)-5-[methyl(methylsulfonyl)amino]pent-1-enyl]benzoyl]amino]acetate has a molecular weight of 423.32 g/mol, XLogP of 2.36, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for chloro (2R)-2-chloro-2-[[3-[(Z)-5-[methyl(methylsulfonyl)amino]pent-1-enyl]benzoyl]amino]acetate is sourced from PubChem (CID 138465370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).