2-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]benzamide

C23H29NO4S — CID 19120371

IUPAC2-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]benzamide
SMILESCCCCOc1ccccc1C(=O)N(Cc1ccc(C)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C23H29NO4S/c1-3-4-14-28-22-8-6-5-7-21(22)23(25)24(20-13-15-29(26,27)17-20)16-19-11-9-18(2)10-12-19/h5-12,20H,3-4,13-17H2,1-2H3
InChIKeyQAYDLTIBCPMXIX-UHFFFAOYSA-N
MW415.56 g/mol
LogP4.00
Rot. Bonds8

About 2-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]benzamide

2-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]benzamide (PubChem CID 19120371) has the molecular formula C23H29NO4S and a molecular weight of 415.56 g/mol. Its IUPAC name is 2-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]benzamide.

Molecular Properties

Compound Name2-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]benzamide
PubChem CID19120371
Molecular FormulaC23H29NO4S
Molecular Weight415.56 g/mol
Exact Mass415.18
IUPAC Name2-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]benzamide
SMILESCCCCOc1ccccc1C(=O)N(Cc1ccc(C)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C23H29NO4S/c1-3-4-14-28-22-8-6-5-7-21(22)23(25)24(20-13-15-29(26,27)17-20)16-19-11-9-18(2)10-12-19/h5-12,20H,3-4,13-17H2,1-2H3
InChIKeyQAYDLTIBCPMXIX-UHFFFAOYSA-N
XLogP4.00
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-ethoxy-N-[(4-methylphenyl)methyl]benzamide
CID 3801828
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-propoxybenzamide
CID 3733597
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-2-methoxybenzamide
CID 7123322
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-ethoxybenzamide
CID 3694461
N-[(5-bromofuran-2-yl)methyl]-2-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 42278531
N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methoxybenzamide
CID 7509784
N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-[(4-propoxyphenyl)methyl]benzamide
CID 11835453
N-[(3R)-1,1-dioxothiolan-3-yl]-2-fluoro-N-[(4-propoxyphenyl)methyl]benzamide
CID 7124168
N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-ethoxybenzamide
CID 3781046
N-(1,1-dioxothiolan-3-yl)-N-[(4-propoxyphenyl)methyl]naphthalene-1-carboxamide
CID 18818044
N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethoxybenzamide
CID 40871138
3-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]benzamide
CID 18818150

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]benzamide?
The IUPAC name of 2-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]benzamide (CID 19120371) is 2-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]benzamide.
What is the SMILES notation for 2-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]benzamide?
The canonical SMILES for 2-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]benzamide is CCCCOc1ccccc1C(=O)N(Cc1ccc(C)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]benzamide?
The InChIKey is QAYDLTIBCPMXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4S/c1-3-4-14-28-22-8-6-5-7-21(22)23(25)24(20-13-15-29(26,27)17-20)16-19-11-9-18(2)10-12-19/h5-12,20H,3-4,13-17H2,1-2H3.
What are the key properties of 2-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]benzamide?
2-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]benzamide has a molecular weight of 415.56 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]benzamide is sourced from PubChem (CID 19120371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).