2-(3-but-3-ynyldiazirin-3-yl)ethyl 2-[4-[(2,5-dichlorophenyl)sulfonyl-ethylamino]phenyl]acetate

C23H23Cl2N3O4S — CID 164621514

IUPAC2-(3-but-3-ynyldiazirin-3-yl)ethyl 2-[4-[(2,5-dichlorophenyl)sulfonyl-ethylamino]phenyl]acetate
SMILESC#CCCC1(CCOC(=O)Cc2ccc(N(CC)S(=O)(=O)c3cc(Cl)ccc3Cl)cc2)N=N1
InChIInChI=1S/C23H23Cl2N3O4S/c1-3-5-12-23(26-27-23)13-14-32-22(29)15-17-6-9-19(10-7-17)28(4-2)33(30,31)21-16-18(24)8-11-20(21)25/h1,6-11,16H,4-5,12-15H2,2H3
InChIKeyWDNCTZNBLRKBIJ-UHFFFAOYSA-N
MW508.43 g/mol
LogP5.26
Rot. Bonds11

About 2-(3-but-3-ynyldiazirin-3-yl)ethyl 2-[4-[(2,5-dichlorophenyl)sulfonyl-ethylamino]phenyl]acetate

2-(3-but-3-ynyldiazirin-3-yl)ethyl 2-[4-[(2,5-dichlorophenyl)sulfonyl-ethylamino]phenyl]acetate (PubChem CID 164621514) has the molecular formula C23H23Cl2N3O4S and a molecular weight of 508.43 g/mol. Its IUPAC name is 2-(3-but-3-ynyldiazirin-3-yl)ethyl 2-[4-[(2,5-dichlorophenyl)sulfonyl-ethylamino]phenyl]acetate.

Molecular Properties

Compound Name2-(3-but-3-ynyldiazirin-3-yl)ethyl 2-[4-[(2,5-dichlorophenyl)sulfonyl-ethylamino]phenyl]acetate
PubChem CID164621514
Molecular FormulaC23H23Cl2N3O4S
Molecular Weight508.43 g/mol
Exact Mass507.08
IUPAC Name2-(3-but-3-ynyldiazirin-3-yl)ethyl 2-[4-[(2,5-dichlorophenyl)sulfonyl-ethylamino]phenyl]acetate
SMILESC#CCCC1(CCOC(=O)Cc2ccc(N(CC)S(=O)(=O)c3cc(Cl)ccc3Cl)cc2)N=N1
InChIInChI=1S/C23H23Cl2N3O4S/c1-3-5-12-23(26-27-23)13-14-32-22(29)15-17-6-9-19(10-7-17)28(4-2)33(30,31)21-16-18(24)8-11-20(21)25/h1,6-11,16H,4-5,12-15H2,2H3
InChIKeyWDNCTZNBLRKBIJ-UHFFFAOYSA-N
XLogP5.26
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.43
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(3-but-3-ynyldiazirin-3-yl)ethyl 2-[4-[(2,5-dichlorophenyl)sulfonyl-ethylamino]phenyl]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-but-3-ynyldiazirin-3-yl)ethyl 2-[4-[(2,5-dichlorophenyl)sulfonyl-ethylamino]phenyl]acetate?
The IUPAC name of 2-(3-but-3-ynyldiazirin-3-yl)ethyl 2-[4-[(2,5-dichlorophenyl)sulfonyl-ethylamino]phenyl]acetate (CID 164621514) is 2-(3-but-3-ynyldiazirin-3-yl)ethyl 2-[4-[(2,5-dichlorophenyl)sulfonyl-ethylamino]phenyl]acetate.
What is the SMILES notation for 2-(3-but-3-ynyldiazirin-3-yl)ethyl 2-[4-[(2,5-dichlorophenyl)sulfonyl-ethylamino]phenyl]acetate?
The canonical SMILES for 2-(3-but-3-ynyldiazirin-3-yl)ethyl 2-[4-[(2,5-dichlorophenyl)sulfonyl-ethylamino]phenyl]acetate is C#CCCC1(CCOC(=O)Cc2ccc(N(CC)S(=O)(=O)c3cc(Cl)ccc3Cl)cc2)N=N1.
What is the InChIKey of 2-(3-but-3-ynyldiazirin-3-yl)ethyl 2-[4-[(2,5-dichlorophenyl)sulfonyl-ethylamino]phenyl]acetate?
The InChIKey is WDNCTZNBLRKBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N3O4S/c1-3-5-12-23(26-27-23)13-14-32-22(29)15-17-6-9-19(10-7-17)28(4-2)33(30,31)21-16-18(24)8-11-20(21)25/h1,6-11,16H,4-5,12-15H2,2H3.
What are the key properties of 2-(3-but-3-ynyldiazirin-3-yl)ethyl 2-[4-[(2,5-dichlorophenyl)sulfonyl-ethylamino]phenyl]acetate?
2-(3-but-3-ynyldiazirin-3-yl)ethyl 2-[4-[(2,5-dichlorophenyl)sulfonyl-ethylamino]phenyl]acetate has a molecular weight of 508.43 g/mol, XLogP of 5.26, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-but-3-ynyldiazirin-3-yl)ethyl 2-[4-[(2,5-dichlorophenyl)sulfonyl-ethylamino]phenyl]acetate is sourced from PubChem (CID 164621514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).