N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,3-dihydroindol-1-ylsulfonyl)-N-ethylbenzamide

C26H26N2O5S — CID 41253575

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,3-dihydroindol-1-ylsulfonyl)-N-ethylbenzamide
SMILESCCN(C[C@H]1COc2ccccc2O1)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1
InChIInChI=1S/C26H26N2O5S/c1-2-27(17-21-18-32-24-12-5-6-13-25(24)33-21)26(29)20-9-7-10-22(16-20)34(30,31)28-15-14-19-8-3-4-11-23(19)28/h3-13,16,21H,2,14-15,17-18H2,1H3/t21-/m0/s1
InChIKeyLSTHCWPDKYQSNV-NRFANRHFSA-N
MW478.57 g/mol
LogP3.74
Rot. Bonds6

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,3-dihydroindol-1-ylsulfonyl)-N-ethylbenzamide

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,3-dihydroindol-1-ylsulfonyl)-N-ethylbenzamide (PubChem CID 41253575) has the molecular formula C26H26N2O5S and a molecular weight of 478.57 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,3-dihydroindol-1-ylsulfonyl)-N-ethylbenzamide.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,3-dihydroindol-1-ylsulfonyl)-N-ethylbenzamide
PubChem CID41253575
Molecular FormulaC26H26N2O5S
Molecular Weight478.57 g/mol
Exact Mass478.16
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,3-dihydroindol-1-ylsulfonyl)-N-ethylbenzamide
SMILESCCN(C[C@H]1COc2ccccc2O1)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1
InChIInChI=1S/C26H26N2O5S/c1-2-27(17-21-18-32-24-12-5-6-13-25(24)33-21)26(29)20-9-7-10-22(16-20)34(30,31)28-15-14-19-8-3-4-11-23(19)28/h3-13,16,21H,2,14-15,17-18H2,1H3/t21-/m0/s1
InChIKeyLSTHCWPDKYQSNV-NRFANRHFSA-N
XLogP3.74
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-3-fluorobenzamide
CID 78771786
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-3-(methylsulfonylmethyl)benzamide
CID 55388537
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methylsulfonyl-N-propylbenzamide
CID 47004602
3-(2,3-dihydroindol-1-ylsulfonyl)-N-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 56504051
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzamide
CID 41152863
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 31981968
3-(difluoromethoxy)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylbenzamide
CID 78771763
5-(2,3-dihydroindol-1-ylsulfonyl)-N,N-diethyl-2-methoxybenzamide
CID 33237289
N-cyclopentyl-3-(2,3-dihydroindol-1-ylsulfonyl)-N-propan-2-ylbenzamide
CID 56517187
3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 7062520
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 55340973
2-oxopropyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 5122086

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,3-dihydroindol-1-ylsulfonyl)-N-ethylbenzamide?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,3-dihydroindol-1-ylsulfonyl)-N-ethylbenzamide (CID 41253575) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,3-dihydroindol-1-ylsulfonyl)-N-ethylbenzamide.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,3-dihydroindol-1-ylsulfonyl)-N-ethylbenzamide?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,3-dihydroindol-1-ylsulfonyl)-N-ethylbenzamide is CCN(C[C@H]1COc2ccccc2O1)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,3-dihydroindol-1-ylsulfonyl)-N-ethylbenzamide?
The InChIKey is LSTHCWPDKYQSNV-NRFANRHFSA-N. The full InChI is InChI=1S/C26H26N2O5S/c1-2-27(17-21-18-32-24-12-5-6-13-25(24)33-21)26(29)20-9-7-10-22(16-20)34(30,31)28-15-14-19-8-3-4-11-23(19)28/h3-13,16,21H,2,14-15,17-18H2,1H3/t21-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,3-dihydroindol-1-ylsulfonyl)-N-ethylbenzamide?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,3-dihydroindol-1-ylsulfonyl)-N-ethylbenzamide has a molecular weight of 478.57 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 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]-3-(2,3-dihydroindol-1-ylsulfonyl)-N-ethylbenzamide is sourced from PubChem (CID 41253575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).