N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide

C22H24N2O4S — CID 40620788

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
SMILESO=C(NC[C@H]1COc2ccccc2O1)c1ccccc1SCC(=O)N1CCCC1
InChIInChI=1S/C22H24N2O4S/c25-21(24-11-5-6-12-24)15-29-20-10-4-1-7-17(20)22(26)23-13-16-14-27-18-8-2-3-9-19(18)28-16/h1-4,7-10,16H,5-6,11-15H2,(H,23,26)/t16-/m0/s1
InChIKeyRDKPQRTZFAUXBP-INIZCTEOSA-N
MW412.51 g/mol
LogP2.97
Rot. Bonds6

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide (PubChem CID 40620788) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
PubChem CID40620788
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
SMILESO=C(NC[C@H]1COc2ccccc2O1)c1ccccc1SCC(=O)N1CCCC1
InChIInChI=1S/C22H24N2O4S/c25-21(24-11-5-6-12-24)15-29-20-10-4-1-7-17(20)22(26)23-13-16-14-27-18-8-2-3-9-19(18)28-16/h1-4,7-10,16H,5-6,11-15H2,(H,23,26)/t16-/m0/s1
InChIKeyRDKPQRTZFAUXBP-INIZCTEOSA-N
XLogP2.97
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]benzoic acid
CID 6931697
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-propan-2-ylsulfanylbenzamide
CID 95245321
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-propan-2-ylsulfanylbenzamide
CID 95245322
N-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 47100068
2-(2-chlorophenyl)sulfanyl-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 7433116
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 17416618
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 55504128
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 9373999
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)benzamide
CID 43020833
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 974800
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-N-(2-phenylethyl)benzamide
CID 24817982
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-propan-2-yloxybenzamide
CID 100581491

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide (CID 40620788) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide is O=C(NC[C@H]1COc2ccccc2O1)c1ccccc1SCC(=O)N1CCCC1.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide?
The InChIKey is RDKPQRTZFAUXBP-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24N2O4S/c25-21(24-11-5-6-12-24)15-29-20-10-4-1-7-17(20)22(26)23-13-16-14-27-18-8-2-3-9-19(18)28-16/h1-4,7-10,16H,5-6,11-15H2,(H,23,26)/t16-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide has a molecular weight of 412.51 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide is sourced from PubChem (CID 40620788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).