N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide

C21H18ClNO4S — CID 78867115

IUPACN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide
SMILESO=C(NCc1cc(Cl)c2c(c1)OCCO2)c1occc1CSc1ccccc1
InChIInChI=1S/C21H18ClNO4S/c22-17-10-14(11-18-20(17)27-9-8-25-18)12-23-21(24)19-15(6-7-26-19)13-28-16-4-2-1-3-5-16/h1-7,10-11H,8-9,12-13H2,(H,23,24)
InChIKeyQFYCWWAAAKPBSV-UHFFFAOYSA-N
MW415.90 g/mol
LogP4.93
Rot. Bonds6

About N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide (PubChem CID 78867115) has the molecular formula C21H18ClNO4S and a molecular weight of 415.90 g/mol. Its IUPAC name is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide
PubChem CID78867115
Molecular FormulaC21H18ClNO4S
Molecular Weight415.90 g/mol
Exact Mass415.06
IUPAC NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide
SMILESO=C(NCc1cc(Cl)c2c(c1)OCCO2)c1occc1CSc1ccccc1
InChIInChI=1S/C21H18ClNO4S/c22-17-10-14(11-18-20(17)27-9-8-25-18)12-23-21(24)19-15(6-7-26-19)13-28-16-4-2-1-3-5-16/h1-7,10-11H,8-9,12-13H2,(H,23,24)
InChIKeyQFYCWWAAAKPBSV-UHFFFAOYSA-N
XLogP4.93
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide with MolForge

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Related Compounds

3-(phenylsulfanylmethyl)-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]furan-2-carboxamide
CID 60621795
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1H-indole-2-carboxamide
CID 78864542
3-chloro-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]benzamide
CID 78867495
3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-2-phenylpropanoic acid
CID 119254909
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]quinoline-4-carboxamide
CID 112821366
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(4-methylphenyl)sulfanylacetamide
CID 78867733
N-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-oxo-1-phenylethyl]benzamide
CID 78865213
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-oxo-4-phenylbutanamide
CID 86981002
N-(3-hydroxybutyl)-3-(phenylsulfanylmethyl)furan-2-carboxamide
CID 111433757
N-[(2,3-dimethoxyphenyl)methyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide
CID 78851820
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 51276808
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzamide
CID 18126425

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide?
The IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide (CID 78867115) is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide.
What is the SMILES notation for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide?
The canonical SMILES for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide is O=C(NCc1cc(Cl)c2c(c1)OCCO2)c1occc1CSc1ccccc1.
What is the InChIKey of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide?
The InChIKey is QFYCWWAAAKPBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO4S/c22-17-10-14(11-18-20(17)27-9-8-25-18)12-23-21(24)19-15(6-7-26-19)13-28-16-4-2-1-3-5-16/h1-7,10-11H,8-9,12-13H2,(H,23,24).
What are the key properties of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide?
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide has a molecular weight of 415.90 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide is sourced from PubChem (CID 78867115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).