N-(1,3-benzodioxol-5-ylmethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide

C21H22N2O4S — CID 17416618

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccccc1SCC(=O)N1CCCC1
InChIInChI=1S/C21H22N2O4S/c24-20(23-9-3-4-10-23)13-28-19-6-2-1-5-16(19)21(25)22-12-15-7-8-17-18(11-15)27-14-26-17/h1-2,5-8,11H,3-4,9-10,12-14H2,(H,22,25)
InChIKeyVDDQRFCEIXTYEM-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.06
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide (PubChem CID 17416618) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
PubChem CID17416618
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccccc1SCC(=O)N1CCCC1
InChIInChI=1S/C21H22N2O4S/c24-20(23-9-3-4-10-23)13-28-19-6-2-1-5-16(19)21(25)22-12-15-7-8-17-18(11-15)27-14-26-17/h1-2,5-8,11H,3-4,9-10,12-14H2,(H,22,25)
InChIKeyVDDQRFCEIXTYEM-UHFFFAOYSA-N
XLogP3.06
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzamide
CID 674890
N-[2-(ethylamino)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 119507987
5-[2-(azepane-1-carbonyl)phenyl]-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide
CID 53122961
N-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1-carbothioamide
CID 43384686
N-(3-aminopropyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide;hydrochloride
CID 119407692
N-(1,3-benzodioxol-5-ylmethyl)-4-pyrrolidin-1-ylphthalazine-1-carboxamide
CID 42690648
1-(azepan-1-yl)-3-(1,3-benzodioxol-5-ylmethylamino)propan-1-one
CID 109022764
N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]amino]benzamide
CID 55446764
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 113004370
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide
CID 24628261
2-(1,3-benzodioxol-5-ylmethylcarbamoyl)cyclohexene-1-carboxylic acid
CID 2812905
5-(azepane-1-carbonyl)-N-(1,3-benzodioxol-5-ylmethyl)pyridine-3-carboxamide
CID 109105830

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide (CID 17416618) is N-(1,3-benzodioxol-5-ylmethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide is O=C(NCc1ccc2c(c1)OCO2)c1ccccc1SCC(=O)N1CCCC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide?
The InChIKey is VDDQRFCEIXTYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c24-20(23-9-3-4-10-23)13-28-19-6-2-1-5-16(19)21(25)22-12-15-7-8-17-18(11-15)27-14-26-17/h1-2,5-8,11H,3-4,9-10,12-14H2,(H,22,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide has a molecular weight of 398.48 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide is sourced from PubChem (CID 17416618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).