(2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenyl-2-phenylsulfanylacetamide

C23H21NO3S — CID 8896524

IUPAC(2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenyl-2-phenylsulfanylacetamide
SMILESO=C(Nc1ccc2c(c1)OCCCO2)[C@@H](Sc1ccccc1)c1ccccc1
InChIInChI=1S/C23H21NO3S/c25-23(24-18-12-13-20-21(16-18)27-15-7-14-26-20)22(17-8-3-1-4-9-17)28-19-10-5-2-6-11-19/h1-6,8-13,16,22H,7,14-15H2,(H,24,25)/t22-/m0/s1
InChIKeyDPVBVUHRPMUVNX-QFIPXVFZSA-N
MW391.49 g/mol
LogP5.32
Rot. Bonds5

About (2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenyl-2-phenylsulfanylacetamide

(2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenyl-2-phenylsulfanylacetamide (PubChem CID 8896524) has the molecular formula C23H21NO3S and a molecular weight of 391.49 g/mol. Its IUPAC name is (2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenyl-2-phenylsulfanylacetamide.

Molecular Properties

Compound Name(2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenyl-2-phenylsulfanylacetamide
PubChem CID8896524
Molecular FormulaC23H21NO3S
Molecular Weight391.49 g/mol
Exact Mass391.12
IUPAC Name(2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenyl-2-phenylsulfanylacetamide
SMILESO=C(Nc1ccc2c(c1)OCCCO2)[C@@H](Sc1ccccc1)c1ccccc1
InChIInChI=1S/C23H21NO3S/c25-23(24-18-12-13-20-21(16-18)27-15-7-14-26-20)22(17-8-3-1-4-9-17)28-19-10-5-2-6-11-19/h1-6,8-13,16,22H,7,14-15H2,(H,24,25)/t22-/m0/s1
InChIKeyDPVBVUHRPMUVNX-QFIPXVFZSA-N
XLogP5.32
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.49
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316537
2-(3-acetamidophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylacetamide
CID 18901216
1-(1,3-benzodioxol-5-yl)-3-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiourea
CID 2957968
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-fluorophenyl)-2-phenylacetamide
CID 3413322
N-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 21169045
8-[[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18897556
4-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18897269
N-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 21168462
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-diphenylacetamide
CID 872269
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylsulfanylacetamide
CID 26712232
(2S)-N,2-diphenyl-2-phenylsulfanylacetamide
CID 821034
N,2-diphenyl-2-phenylsulfanylacetamide
CID 2885898

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenyl-2-phenylsulfanylacetamide?
The IUPAC name of (2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenyl-2-phenylsulfanylacetamide (CID 8896524) is (2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenyl-2-phenylsulfanylacetamide.
What is the SMILES notation for (2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenyl-2-phenylsulfanylacetamide?
The canonical SMILES for (2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenyl-2-phenylsulfanylacetamide is O=C(Nc1ccc2c(c1)OCCCO2)[C@@H](Sc1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenyl-2-phenylsulfanylacetamide?
The InChIKey is DPVBVUHRPMUVNX-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H21NO3S/c25-23(24-18-12-13-20-21(16-18)27-15-7-14-26-20)22(17-8-3-1-4-9-17)28-19-10-5-2-6-11-19/h1-6,8-13,16,22H,7,14-15H2,(H,24,25)/t22-/m0/s1.
What are the key properties of (2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenyl-2-phenylsulfanylacetamide?
(2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenyl-2-phenylsulfanylacetamide has a molecular weight of 391.49 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenyl-2-phenylsulfanylacetamide is sourced from PubChem (CID 8896524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).