N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-hexoxybenzamide

C30H33Cl2NO4S — CID 18818005

IUPACN-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)N(Cc2ccc(-c3ccc(Cl)cc3Cl)cc2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C30H33Cl2NO4S/c1-2-3-4-5-17-37-27-13-10-24(11-14-27)30(34)33(26-16-18-38(35,36)21-26)20-22-6-8-23(9-7-22)28-15-12-25(31)19-29(28)32/h6-15,19,26H,2-5,16-18,20-21H2,1H3
InChIKeyNEMKIBKGJYDDHI-UHFFFAOYSA-N
MW574.57 g/mol
LogP7.45
Rot. Bonds11

About N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-hexoxybenzamide

N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-hexoxybenzamide (PubChem CID 18818005) has the molecular formula C30H33Cl2NO4S and a molecular weight of 574.57 g/mol. Its IUPAC name is N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-hexoxybenzamide.

Molecular Properties

Compound NameN-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-hexoxybenzamide
PubChem CID18818005
Molecular FormulaC30H33Cl2NO4S
Molecular Weight574.57 g/mol
Exact Mass573.15
IUPAC NameN-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)N(Cc2ccc(-c3ccc(Cl)cc3Cl)cc2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C30H33Cl2NO4S/c1-2-3-4-5-17-37-27-13-10-24(11-14-27)30(34)33(26-16-18-38(35,36)21-26)20-22-6-8-23(9-7-22)28-15-12-25(31)19-29(28)32/h6-15,19,26H,2-5,16-18,20-21H2,1H3
InChIKeyNEMKIBKGJYDDHI-UHFFFAOYSA-N
XLogP7.45
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.57
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-hexoxybenzamide 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-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-pentoxybenzamide
CID 41301092
N-[(3S)-1,1-dioxothiolan-3-yl]-4-hexoxy-N-[(4-methoxyphenyl)methyl]benzamide
CID 41064961
N-[(3S)-1,1-dioxothiolan-3-yl]-4-pentoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 41064869
4-butoxy-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 40774105
N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-heptoxybenzamide
CID 3786234
N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxybenzamide
CID 7472329
4-butoxy-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 40963965
N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-pentoxybenzamide
CID 9498498
3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-4-pentoxybenzamide
CID 18848866
4-butoxy-3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]benzamide
CID 2954169
3,5-dichloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-hexoxybenzamide
CID 18848954
3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-hexoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 18848953

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-hexoxybenzamide?
The IUPAC name of N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-hexoxybenzamide (CID 18818005) is N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-hexoxybenzamide.
What is the SMILES notation for N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-hexoxybenzamide?
The canonical SMILES for N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-hexoxybenzamide is CCCCCCOc1ccc(C(=O)N(Cc2ccc(-c3ccc(Cl)cc3Cl)cc2)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-hexoxybenzamide?
The InChIKey is NEMKIBKGJYDDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33Cl2NO4S/c1-2-3-4-5-17-37-27-13-10-24(11-14-27)30(34)33(26-16-18-38(35,36)21-26)20-22-6-8-23(9-7-22)28-15-12-25(31)19-29(28)32/h6-15,19,26H,2-5,16-18,20-21H2,1H3.
What are the key properties of N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-hexoxybenzamide?
N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-hexoxybenzamide has a molecular weight of 574.57 g/mol, XLogP of 7.45, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-hexoxybenzamide is sourced from PubChem (CID 18818005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).