N-benzyl-4-butoxy-N-(1,1-dioxothiolan-3-yl)benzamide

C22H27NO4S — CID 2944836

IUPACN-benzyl-4-butoxy-N-(1,1-dioxothiolan-3-yl)benzamide
SMILESCCCCOc1ccc(C(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H27NO4S/c1-2-3-14-27-21-11-9-19(10-12-21)22(24)23(16-18-7-5-4-6-8-18)20-13-15-28(25,26)17-20/h4-12,20H,2-3,13-17H2,1H3
InChIKeyYUGQFNDJHHQPCV-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.69
Rot. Bonds8

About N-benzyl-4-butoxy-N-(1,1-dioxothiolan-3-yl)benzamide

N-benzyl-4-butoxy-N-(1,1-dioxothiolan-3-yl)benzamide (PubChem CID 2944836) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is N-benzyl-4-butoxy-N-(1,1-dioxothiolan-3-yl)benzamide.

Molecular Properties

Compound NameN-benzyl-4-butoxy-N-(1,1-dioxothiolan-3-yl)benzamide
PubChem CID2944836
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC NameN-benzyl-4-butoxy-N-(1,1-dioxothiolan-3-yl)benzamide
SMILESCCCCOc1ccc(C(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H27NO4S/c1-2-3-14-27-21-11-9-19(10-12-21)22(24)23(16-18-7-5-4-6-8-18)20-13-15-28(25,26)17-20/h4-12,20H,2-3,13-17H2,1H3
InChIKeyYUGQFNDJHHQPCV-UHFFFAOYSA-N
XLogP3.69
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.69
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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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-butoxy-N-(1,1-dioxothiolan-3-yl)benzamide?
The IUPAC name of N-benzyl-4-butoxy-N-(1,1-dioxothiolan-3-yl)benzamide (CID 2944836) is N-benzyl-4-butoxy-N-(1,1-dioxothiolan-3-yl)benzamide.
What is the SMILES notation for N-benzyl-4-butoxy-N-(1,1-dioxothiolan-3-yl)benzamide?
The canonical SMILES for N-benzyl-4-butoxy-N-(1,1-dioxothiolan-3-yl)benzamide is CCCCOc1ccc(C(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-benzyl-4-butoxy-N-(1,1-dioxothiolan-3-yl)benzamide?
The InChIKey is YUGQFNDJHHQPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-2-3-14-27-21-11-9-19(10-12-21)22(24)23(16-18-7-5-4-6-8-18)20-13-15-28(25,26)17-20/h4-12,20H,2-3,13-17H2,1H3.
What are the key properties of N-benzyl-4-butoxy-N-(1,1-dioxothiolan-3-yl)benzamide?
N-benzyl-4-butoxy-N-(1,1-dioxothiolan-3-yl)benzamide has a molecular weight of 401.53 g/mol, XLogP of 3.69, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-butoxy-N-(1,1-dioxothiolan-3-yl)benzamide is sourced from PubChem (CID 2944836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).