N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]-4-prop-2-enoxybenzamide

C24H29NO4S — CID 7123375

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)N(Cc2ccc(C(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C24H29NO4S/c1-4-14-29-23-11-9-21(10-12-23)24(26)25(22-13-15-30(27,28)17-22)16-19-5-7-20(8-6-19)18(2)3/h4-12,18,22H,1,13-17H2,2-3H3/t22-/m0/s1
InChIKeyMPUAQCLMCBZOCW-QFIPXVFZSA-N
MW427.57 g/mol
LogP4.20
Rot. Bonds8

About N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]-4-prop-2-enoxybenzamide

N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]-4-prop-2-enoxybenzamide (PubChem CID 7123375) has the molecular formula C24H29NO4S and a molecular weight of 427.57 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]-4-prop-2-enoxybenzamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]-4-prop-2-enoxybenzamide
PubChem CID7123375
Molecular FormulaC24H29NO4S
Molecular Weight427.57 g/mol
Exact Mass427.18
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)N(Cc2ccc(C(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C24H29NO4S/c1-4-14-29-23-11-9-21(10-12-23)24(26)25(22-13-15-30(27,28)17-22)16-19-5-7-20(8-6-19)18(2)3/h4-12,18,22H,1,13-17H2,2-3H3/t22-/m0/s1
InChIKeyMPUAQCLMCBZOCW-QFIPXVFZSA-N
XLogP4.20
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-4-prop-2-enoxybenzamide
CID 3608153
N-(1,1-dioxothiolan-3-yl)-4-prop-2-enoxy-N-[(4-propoxyphenyl)methyl]benzamide
CID 18818019
4-butoxy-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 40774105
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-4-prop-2-enoxybenzamide
CID 7123214
N-[(3S)-1,1-dioxothiolan-3-yl]-4-pentoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 41064869
4-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 7499141
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-4-prop-2-enoxybenzamide
CID 40643231
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-4-(2-methylpropoxy)benzamide
CID 3723490
N-[(3S)-1,1-dioxothiolan-3-yl]-4-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 7509760
N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxybenzamide
CID 7472329
N-[(2,4-dichlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-prop-2-enoxybenzamide
CID 35125738
N-[(3R)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 7123354

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]-4-prop-2-enoxybenzamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]-4-prop-2-enoxybenzamide (CID 7123375) is N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]-4-prop-2-enoxybenzamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]-4-prop-2-enoxybenzamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]-4-prop-2-enoxybenzamide is C=CCOc1ccc(C(=O)N(Cc2ccc(C(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]-4-prop-2-enoxybenzamide?
The InChIKey is MPUAQCLMCBZOCW-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H29NO4S/c1-4-14-29-23-11-9-21(10-12-23)24(26)25(22-13-15-30(27,28)17-22)16-19-5-7-20(8-6-19)18(2)3/h4-12,18,22H,1,13-17H2,2-3H3/t22-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]-4-prop-2-enoxybenzamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]-4-prop-2-enoxybenzamide has a molecular weight of 427.57 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]-4-prop-2-enoxybenzamide is sourced from PubChem (CID 7123375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).