N-butyl-N-(1,1-dioxothiolan-3-yl)-4-propan-2-yloxybenzamide

C18H27NO4S — CID 18573555

IUPACN-butyl-N-(1,1-dioxothiolan-3-yl)-4-propan-2-yloxybenzamide
SMILESCCCCN(C(=O)c1ccc(OC(C)C)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H27NO4S/c1-4-5-11-19(16-10-12-24(21,22)13-16)18(20)15-6-8-17(9-7-15)23-14(2)3/h6-9,14,16H,4-5,10-13H2,1-3H3
InChIKeyCVBFMBNQMJSLPS-UHFFFAOYSA-N
MW353.48 g/mol
LogP2.90
Rot. Bonds7

About N-butyl-N-(1,1-dioxothiolan-3-yl)-4-propan-2-yloxybenzamide

N-butyl-N-(1,1-dioxothiolan-3-yl)-4-propan-2-yloxybenzamide (PubChem CID 18573555) has the molecular formula C18H27NO4S and a molecular weight of 353.48 g/mol. Its IUPAC name is N-butyl-N-(1,1-dioxothiolan-3-yl)-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-butyl-N-(1,1-dioxothiolan-3-yl)-4-propan-2-yloxybenzamide
PubChem CID18573555
Molecular FormulaC18H27NO4S
Molecular Weight353.48 g/mol
Exact Mass353.17
IUPAC NameN-butyl-N-(1,1-dioxothiolan-3-yl)-4-propan-2-yloxybenzamide
SMILESCCCCN(C(=O)c1ccc(OC(C)C)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H27NO4S/c1-4-5-11-19(16-10-12-24(21,22)13-16)18(20)15-6-8-17(9-7-15)23-14(2)3/h6-9,14,16H,4-5,10-13H2,1-3H3
InChIKeyCVBFMBNQMJSLPS-UHFFFAOYSA-N
XLogP2.90
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-4-propan-2-yloxybenzamide
CID 52533672
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzamide
CID 7259541
N-(1,1-dioxothiolan-3-yl)-4-propan-2-yloxy-N-(thiophen-2-ylmethyl)benzamide
CID 3830726
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-4-propan-2-yloxybenzamide
CID 40643532
N-butyl-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 55508032
4-butoxy-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 40774105
6-[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]pyridine-2-carboxylic acid
CID 119179473
N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-4-phenoxybenzamide
CID 78819601
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-iodobenzamide
CID 55377393
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]thiophene-2-carboxamide
CID 7259974
N-[(3S)-1,1-dioxothiolan-3-yl]-4-pentoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 41064869
N-(2-chloroethyl)-N-cyclopropyl-4-propan-2-yloxybenzamide
CID 63394289

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-4-propan-2-yloxybenzamide?
The IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-4-propan-2-yloxybenzamide (CID 18573555) is N-butyl-N-(1,1-dioxothiolan-3-yl)-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-butyl-N-(1,1-dioxothiolan-3-yl)-4-propan-2-yloxybenzamide?
The canonical SMILES for N-butyl-N-(1,1-dioxothiolan-3-yl)-4-propan-2-yloxybenzamide is CCCCN(C(=O)c1ccc(OC(C)C)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-butyl-N-(1,1-dioxothiolan-3-yl)-4-propan-2-yloxybenzamide?
The InChIKey is CVBFMBNQMJSLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4S/c1-4-5-11-19(16-10-12-24(21,22)13-16)18(20)15-6-8-17(9-7-15)23-14(2)3/h6-9,14,16H,4-5,10-13H2,1-3H3.
What are the key properties of N-butyl-N-(1,1-dioxothiolan-3-yl)-4-propan-2-yloxybenzamide?
N-butyl-N-(1,1-dioxothiolan-3-yl)-4-propan-2-yloxybenzamide has a molecular weight of 353.48 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(1,1-dioxothiolan-3-yl)-4-propan-2-yloxybenzamide is sourced from PubChem (CID 18573555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).