methyl 2-[(4-phenylphenyl)sulfonylamino]pent-4-enoate

C18H19NO4S — CID 23508264

IUPACmethyl 2-[(4-phenylphenyl)sulfonylamino]pent-4-enoate
SMILESC=CCC(NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)OC
InChIInChI=1S/C18H19NO4S/c1-3-7-17(18(20)23-2)19-24(21,22)16-12-10-15(11-13-16)14-8-5-4-6-9-14/h3-6,8-13,17,19H,1,7H2,2H3
InChIKeyNJBZAJQZVSOFMW-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.75
Rot. Bonds7

About methyl 2-[(4-phenylphenyl)sulfonylamino]pent-4-enoate

methyl 2-[(4-phenylphenyl)sulfonylamino]pent-4-enoate (PubChem CID 23508264) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is methyl 2-[(4-phenylphenyl)sulfonylamino]pent-4-enoate.

Molecular Properties

Compound Namemethyl 2-[(4-phenylphenyl)sulfonylamino]pent-4-enoate
PubChem CID23508264
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Namemethyl 2-[(4-phenylphenyl)sulfonylamino]pent-4-enoate
SMILESC=CCC(NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)OC
InChIInChI=1S/C18H19NO4S/c1-3-7-17(18(20)23-2)19-24(21,22)16-12-10-15(11-13-16)14-8-5-4-6-9-14/h3-6,8-13,17,19H,1,7H2,2H3
InChIKeyNJBZAJQZVSOFMW-UHFFFAOYSA-N
XLogP2.75
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-hydroxy-2-[(4-phenylphenyl)sulfonylamino]propanoate
CID 3776760
methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate
CID 3854139
methyl (2S)-2-[(4-phenylphenyl)sulfonylamino]propanoate
CID 87040440
methyl (2S)-2-(pyridin-2-ylsulfonylamino)pent-4-enoate
CID 15431612
ethyl 2-[(4-acetylphenyl)sulfonylamino]pent-4-enoate
CID 70264148
ethyl (2S)-2-[[4-[(1S)-1-hydroxyethyl]phenyl]sulfonylamino]pent-4-enoate
CID 59280295
methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 2496939
methyl 2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]-5-phenylpent-4-ynoate
CID 10552138
4-amino-2-[(4-phenylphenyl)sulfonylamino]butanoic acid
CID 58279902
methyl (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7426963
methyl 2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoate
CID 3837922
methyl 3-benzylsulfanyl-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 3320573

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-phenylphenyl)sulfonylamino]pent-4-enoate?
The IUPAC name of methyl 2-[(4-phenylphenyl)sulfonylamino]pent-4-enoate (CID 23508264) is methyl 2-[(4-phenylphenyl)sulfonylamino]pent-4-enoate.
What is the SMILES notation for methyl 2-[(4-phenylphenyl)sulfonylamino]pent-4-enoate?
The canonical SMILES for methyl 2-[(4-phenylphenyl)sulfonylamino]pent-4-enoate is C=CCC(NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)OC.
What is the InChIKey of methyl 2-[(4-phenylphenyl)sulfonylamino]pent-4-enoate?
The InChIKey is NJBZAJQZVSOFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-3-7-17(18(20)23-2)19-24(21,22)16-12-10-15(11-13-16)14-8-5-4-6-9-14/h3-6,8-13,17,19H,1,7H2,2H3.
What are the key properties of methyl 2-[(4-phenylphenyl)sulfonylamino]pent-4-enoate?
methyl 2-[(4-phenylphenyl)sulfonylamino]pent-4-enoate has a molecular weight of 345.42 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-phenylphenyl)sulfonylamino]pent-4-enoate is sourced from PubChem (CID 23508264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).