benzyl 3-methyl-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]pentanoate

C23H29NO4S — CID 100922586

IUPACbenzyl 3-methyl-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]pentanoate
SMILESC=CCN(C(C(=O)OCc1ccccc1)C(C)CC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H29NO4S/c1-5-16-24(29(26,27)21-14-12-18(3)13-15-21)22(19(4)6-2)23(25)28-17-20-10-8-7-9-11-20/h5,7-15,19,22H,1,6,16-17H2,2-4H3
InChIKeyTZGMKFBGLYMELU-UHFFFAOYSA-N
MW415.56 g/mol
LogP4.33
Rot. Bonds10

About benzyl 3-methyl-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]pentanoate

benzyl 3-methyl-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]pentanoate (PubChem CID 100922586) has the molecular formula C23H29NO4S and a molecular weight of 415.56 g/mol. Its IUPAC name is benzyl 3-methyl-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]pentanoate.

Molecular Properties

Compound Namebenzyl 3-methyl-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]pentanoate
PubChem CID100922586
Molecular FormulaC23H29NO4S
Molecular Weight415.56 g/mol
Exact Mass415.18
IUPAC Namebenzyl 3-methyl-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]pentanoate
SMILESC=CCN(C(C(=O)OCc1ccccc1)C(C)CC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H29NO4S/c1-5-16-24(29(26,27)21-14-12-18(3)13-15-21)22(19(4)6-2)23(25)28-17-20-10-8-7-9-11-20/h5,7-15,19,22H,1,6,16-17H2,2-4H3
InChIKeyTZGMKFBGLYMELU-UHFFFAOYSA-N
XLogP4.33
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.33
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 benzyl 3-methyl-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]pentanoate?
The IUPAC name of benzyl 3-methyl-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]pentanoate (CID 100922586) is benzyl 3-methyl-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]pentanoate.
What is the SMILES notation for benzyl 3-methyl-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]pentanoate?
The canonical SMILES for benzyl 3-methyl-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]pentanoate is C=CCN(C(C(=O)OCc1ccccc1)C(C)CC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of benzyl 3-methyl-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]pentanoate?
The InChIKey is TZGMKFBGLYMELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4S/c1-5-16-24(29(26,27)21-14-12-18(3)13-15-21)22(19(4)6-2)23(25)28-17-20-10-8-7-9-11-20/h5,7-15,19,22H,1,6,16-17H2,2-4H3.
What are the key properties of benzyl 3-methyl-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]pentanoate?
benzyl 3-methyl-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]pentanoate has a molecular weight of 415.56 g/mol, XLogP of 4.33, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-methyl-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]pentanoate is sourced from PubChem (CID 100922586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).