[(Z)-4-[(4-methylphenyl)sulfonyl-[(E)-4-tributylstannylbut-2-enyl]amino]but-2-enyl] acetate

C29H49NO4SSn — CID 177446924

IUPAC[(Z)-4-[(4-methylphenyl)sulfonyl-[(E)-4-tributylstannylbut-2-enyl]amino]but-2-enyl] acetate
SMILESCCCC[Sn](C/C=C/CN(C/C=C\COC(C)=O)S(=O)(=O)c1ccc(C)cc1)(CCCC)CCCC
InChIInChI=1S/C17H22NO4S.3C4H9.Sn/c1-4-5-12-18(13-6-7-14-22-16(3)19)23(20,21)17-10-8-15(2)9-11-17;3*1-3-4-2;/h4-11H,1,12-14H2,2-3H3;3*1,3-4H2,2H3;/b5-4+,7-6-;;;;
InChIKeyKSOPOFDUHYRXMC-BKZIZRQVSA-N
MW626.49 g/mol
LogP7.51
Rot. Bonds19

About [(Z)-4-[(4-methylphenyl)sulfonyl-[(E)-4-tributylstannylbut-2-enyl]amino]but-2-enyl] acetate

[(Z)-4-[(4-methylphenyl)sulfonyl-[(E)-4-tributylstannylbut-2-enyl]amino]but-2-enyl] acetate (PubChem CID 177446924) has the molecular formula C29H49NO4SSn and a molecular weight of 626.49 g/mol. Its IUPAC name is [(Z)-4-[(4-methylphenyl)sulfonyl-[(E)-4-tributylstannylbut-2-enyl]amino]but-2-enyl] acetate.

Molecular Properties

Compound Name[(Z)-4-[(4-methylphenyl)sulfonyl-[(E)-4-tributylstannylbut-2-enyl]amino]but-2-enyl] acetate
PubChem CID177446924
Molecular FormulaC29H49NO4SSn
Molecular Weight626.49 g/mol
Exact Mass627.24
IUPAC Name[(Z)-4-[(4-methylphenyl)sulfonyl-[(E)-4-tributylstannylbut-2-enyl]amino]but-2-enyl] acetate
SMILESCCCC[Sn](C/C=C/CN(C/C=C\COC(C)=O)S(=O)(=O)c1ccc(C)cc1)(CCCC)CCCC
InChIInChI=1S/C17H22NO4S.3C4H9.Sn/c1-4-5-12-18(13-6-7-14-22-16(3)19)23(20,21)17-10-8-15(2)9-11-17;3*1-3-4-2;/h4-11H,1,12-14H2,2-3H3;3*1,3-4H2,2H3;/b5-4+,7-6-;;;;
InChIKeyKSOPOFDUHYRXMC-BKZIZRQVSA-N
XLogP7.51
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.49
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(Z)-4-[(4-methylphenyl)sulfonyl-[(E)-4-tributylstannylbut-2-enyl]amino]but-2-enyl] acetate?
The IUPAC name of [(Z)-4-[(4-methylphenyl)sulfonyl-[(E)-4-tributylstannylbut-2-enyl]amino]but-2-enyl] acetate (CID 177446924) is [(Z)-4-[(4-methylphenyl)sulfonyl-[(E)-4-tributylstannylbut-2-enyl]amino]but-2-enyl] acetate.
What is the SMILES notation for [(Z)-4-[(4-methylphenyl)sulfonyl-[(E)-4-tributylstannylbut-2-enyl]amino]but-2-enyl] acetate?
The canonical SMILES for [(Z)-4-[(4-methylphenyl)sulfonyl-[(E)-4-tributylstannylbut-2-enyl]amino]but-2-enyl] acetate is CCCC[Sn](C/C=C/CN(C/C=C\COC(C)=O)S(=O)(=O)c1ccc(C)cc1)(CCCC)CCCC.
What is the InChIKey of [(Z)-4-[(4-methylphenyl)sulfonyl-[(E)-4-tributylstannylbut-2-enyl]amino]but-2-enyl] acetate?
The InChIKey is KSOPOFDUHYRXMC-BKZIZRQVSA-N. The full InChI is InChI=1S/C17H22NO4S.3C4H9.Sn/c1-4-5-12-18(13-6-7-14-22-16(3)19)23(20,21)17-10-8-15(2)9-11-17;3*1-3-4-2;/h4-11H,1,12-14H2,2-3H3;3*1,3-4H2,2H3;/b5-4+,7-6-;;;;.
What are the key properties of [(Z)-4-[(4-methylphenyl)sulfonyl-[(E)-4-tributylstannylbut-2-enyl]amino]but-2-enyl] acetate?
[(Z)-4-[(4-methylphenyl)sulfonyl-[(E)-4-tributylstannylbut-2-enyl]amino]but-2-enyl] acetate has a molecular weight of 626.49 g/mol, XLogP of 7.51, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-[(4-methylphenyl)sulfonyl-[(E)-4-tributylstannylbut-2-enyl]amino]but-2-enyl] acetate is sourced from PubChem (CID 177446924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).