(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-phenylacetamide

C17H17NO3S — CID 52527137

IUPAC(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-phenylacetamide
SMILESNC(=O)[C@H](Sc1ccc2c(c1)OCCCO2)c1ccccc1
InChIInChI=1S/C17H17NO3S/c18-17(19)16(12-5-2-1-3-6-12)22-13-7-8-14-15(11-13)21-10-4-9-20-14/h1-3,5-8,11,16H,4,9-10H2,(H2,18,19)/t16-/m1/s1
InChIKeyMCKFTKQQNWIUDJ-MRXNPFEDSA-N
MW315.39 g/mol
LogP3.17
Rot. Bonds4

About (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-phenylacetamide

(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-phenylacetamide (PubChem CID 52527137) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-phenylacetamide
PubChem CID52527137
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-phenylacetamide
SMILESNC(=O)[C@H](Sc1ccc2c(c1)OCCCO2)c1ccccc1
InChIInChI=1S/C17H17NO3S/c18-17(19)16(12-5-2-1-3-6-12)22-13-7-8-14-15(11-13)21-10-4-9-20-14/h1-3,5-8,11,16H,4,9-10H2,(H2,18,19)/t16-/m1/s1
InChIKeyMCKFTKQQNWIUDJ-MRXNPFEDSA-N
XLogP3.17
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-(1-phenylethylsulfanyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 112778503
(2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenyl-2-phenylsulfanylacetamide
CID 8896524
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoic acid
CID 16775944
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-fluorophenyl)-2-phenylacetamide
CID 3413322
(2R)-N-carbamoyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 7652669
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-2-phenylacetamide
CID 51308725
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pentanoic acid
CID 62212726
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(propylamino)propanamide
CID 115480134
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1,2-bis(4-methylphenyl)ethanone
CID 2115674
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-fluoroacetate
CID 79356502
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316537
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethanone
CID 56827938

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-phenylacetamide?
The IUPAC name of (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-phenylacetamide (CID 52527137) is (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-phenylacetamide.
What is the SMILES notation for (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-phenylacetamide?
The canonical SMILES for (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-phenylacetamide is NC(=O)[C@H](Sc1ccc2c(c1)OCCCO2)c1ccccc1.
What is the InChIKey of (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-phenylacetamide?
The InChIKey is MCKFTKQQNWIUDJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H17NO3S/c18-17(19)16(12-5-2-1-3-6-12)22-13-7-8-14-15(11-13)21-10-4-9-20-14/h1-3,5-8,11,16H,4,9-10H2,(H2,18,19)/t16-/m1/s1.
What are the key properties of (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-phenylacetamide?
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-phenylacetamide has a molecular weight of 315.39 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-phenylacetamide is sourced from PubChem (CID 52527137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).