N-[(3S)-1,1-dioxothiolan-3-yl]-4-hexoxy-N-[(4-methoxyphenyl)methyl]benzamide

C25H33NO5S — CID 41064961

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-4-hexoxy-N-[(4-methoxyphenyl)methyl]benzamide
SMILESCCCCCCOc1ccc(C(=O)N(Cc2ccc(OC)cc2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C25H33NO5S/c1-3-4-5-6-16-31-24-13-9-21(10-14-24)25(27)26(22-15-17-32(28,29)19-22)18-20-7-11-23(30-2)12-8-20/h7-14,22H,3-6,15-19H2,1-2H3/t22-/m0/s1
InChIKeyBSAOXYUUCIQNCQ-QFIPXVFZSA-N
MW459.61 g/mol
LogP4.48
Rot. Bonds11

About N-[(3S)-1,1-dioxothiolan-3-yl]-4-hexoxy-N-[(4-methoxyphenyl)methyl]benzamide

N-[(3S)-1,1-dioxothiolan-3-yl]-4-hexoxy-N-[(4-methoxyphenyl)methyl]benzamide (PubChem CID 41064961) has the molecular formula C25H33NO5S and a molecular weight of 459.61 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-4-hexoxy-N-[(4-methoxyphenyl)methyl]benzamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-4-hexoxy-N-[(4-methoxyphenyl)methyl]benzamide
PubChem CID41064961
Molecular FormulaC25H33NO5S
Molecular Weight459.61 g/mol
Exact Mass459.21
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-4-hexoxy-N-[(4-methoxyphenyl)methyl]benzamide
SMILESCCCCCCOc1ccc(C(=O)N(Cc2ccc(OC)cc2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C25H33NO5S/c1-3-4-5-6-16-31-24-13-9-21(10-14-24)25(27)26(22-15-17-32(28,29)19-22)18-20-7-11-23(30-2)12-8-20/h7-14,22H,3-6,15-19H2,1-2H3/t22-/m0/s1
InChIKeyBSAOXYUUCIQNCQ-QFIPXVFZSA-N
XLogP4.48
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(3S)-1,1-dioxothiolan-3-yl]-4-hexoxy-N-[(4-methoxyphenyl)methyl]benzamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-heptoxybenzamide
CID 3786234
N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-pentoxybenzamide
CID 9498498
N-[(3S)-1,1-dioxothiolan-3-yl]-4-pentoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 41064869
4-butoxy-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 40963965
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-4-methoxybenzamide
CID 7123320
4-butoxy-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 40774105
3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-4-pentoxybenzamide
CID 18848866
N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-hexoxybenzamide
CID 18818005
N-[(3-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-pentoxybenzamide
CID 41301092
N-[(4-tert-butylphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxybenzamide
CID 27309111
N-(1,1-dioxothiolan-3-yl)-4-prop-2-enoxy-N-[(4-propoxyphenyl)methyl]benzamide
CID 18818019
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-4-pentoxybenzamide
CID 41067881

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-4-hexoxy-N-[(4-methoxyphenyl)methyl]benzamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-4-hexoxy-N-[(4-methoxyphenyl)methyl]benzamide (CID 41064961) is N-[(3S)-1,1-dioxothiolan-3-yl]-4-hexoxy-N-[(4-methoxyphenyl)methyl]benzamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-4-hexoxy-N-[(4-methoxyphenyl)methyl]benzamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-4-hexoxy-N-[(4-methoxyphenyl)methyl]benzamide is CCCCCCOc1ccc(C(=O)N(Cc2ccc(OC)cc2)[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-4-hexoxy-N-[(4-methoxyphenyl)methyl]benzamide?
The InChIKey is BSAOXYUUCIQNCQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H33NO5S/c1-3-4-5-6-16-31-24-13-9-21(10-14-24)25(27)26(22-15-17-32(28,29)19-22)18-20-7-11-23(30-2)12-8-20/h7-14,22H,3-6,15-19H2,1-2H3/t22-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-4-hexoxy-N-[(4-methoxyphenyl)methyl]benzamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-4-hexoxy-N-[(4-methoxyphenyl)methyl]benzamide has a molecular weight of 459.61 g/mol, XLogP of 4.48, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-4-hexoxy-N-[(4-methoxyphenyl)methyl]benzamide is sourced from PubChem (CID 41064961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).