N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzamide

C17H25NO3S — CID 7259541

IUPACN-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzamide
SMILESCCCCN(C(=O)c1ccc(C)c(C)c1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H25NO3S/c1-4-5-9-18(16-8-10-22(20,21)12-16)17(19)15-7-6-13(2)14(3)11-15/h6-7,11,16H,4-5,8-10,12H2,1-3H3/t16-/m1/s1
InChIKeyAZZSLWPBQSNECX-MRXNPFEDSA-N
MW323.46 g/mol
LogP2.73
Rot. Bonds5

About N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzamide

N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzamide (PubChem CID 7259541) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzamide
PubChem CID7259541
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC NameN-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzamide
SMILESCCCCN(C(=O)c1ccc(C)c(C)c1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H25NO3S/c1-4-5-9-18(16-8-10-22(20,21)12-16)17(19)15-7-6-13(2)14(3)11-15/h6-7,11,16H,4-5,8-10,12H2,1-3H3/t16-/m1/s1
InChIKeyAZZSLWPBQSNECX-MRXNPFEDSA-N
XLogP2.73
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-butyl-N-(1,1-dioxothiolan-3-yl)-3-iodobenzamide
CID 55377393
5-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide
CID 120617449
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)benzamide
CID 18573610
N-butyl-N-(1,1-dioxothiolan-3-yl)-4-propan-2-yloxybenzamide
CID 18573555
1-butyl-3-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]thiourea
CID 8682291
N-butyl-3-(diethylsulfamoyl)-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzamide
CID 55507710
N-butyl-N-(1,1-dioxothiolan-3-yl)-5-hydroxypyridine-3-carboxamide
CID 63858695
N-butyl-3-(cyclopropanecarbonylamino)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 51321300
N-butyl-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 55508032
6-[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]pyridine-2-carboxylic acid
CID 119179473
N-butyl-N-(1,1-dioxothiolan-3-yl)-2,6-difluorobenzamide
CID 18573594
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-methyl-1,2-oxazole-5-carboxamide
CID 134026793

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzamide?
The IUPAC name of N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzamide (CID 7259541) is N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzamide?
The canonical SMILES for N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzamide is CCCCN(C(=O)c1ccc(C)c(C)c1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzamide?
The InChIKey is AZZSLWPBQSNECX-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-4-5-9-18(16-8-10-22(20,21)12-16)17(19)15-7-6-13(2)14(3)11-15/h6-7,11,16H,4-5,8-10,12H2,1-3H3/t16-/m1/s1.
What are the key properties of N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzamide?
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzamide has a molecular weight of 323.46 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzamide is sourced from PubChem (CID 7259541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).