N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluoro-5-sulfamoylbenzamide

C18H19FN2O5S — CID 97141168

IUPACN-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluoro-5-sulfamoylbenzamide
SMILESC[C@@H](NC(=O)c1cc(S(N)(=O)=O)ccc1F)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H19FN2O5S/c1-11(12-3-6-16-17(9-12)26-8-2-7-25-16)21-18(22)14-10-13(27(20,23)24)4-5-15(14)19/h3-6,9-11H,2,7-8H2,1H3,(H,21,22)(H2,20,23,24)/t11-/m1/s1
InChIKeyJGGYSQZINSFCLH-LLVKDONJSA-N
MW394.42 g/mol
LogP2.13
Rot. Bonds4

About N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluoro-5-sulfamoylbenzamide

N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluoro-5-sulfamoylbenzamide (PubChem CID 97141168) has the molecular formula C18H19FN2O5S and a molecular weight of 394.42 g/mol. Its IUPAC name is N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluoro-5-sulfamoylbenzamide.

Molecular Properties

Compound NameN-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluoro-5-sulfamoylbenzamide
PubChem CID97141168
Molecular FormulaC18H19FN2O5S
Molecular Weight394.42 g/mol
Exact Mass394.10
IUPAC NameN-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluoro-5-sulfamoylbenzamide
SMILESC[C@@H](NC(=O)c1cc(S(N)(=O)=O)ccc1F)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H19FN2O5S/c1-11(12-3-6-16-17(9-12)26-8-2-7-25-16)21-18(22)14-10-13(27(20,23)24)4-5-15(14)19/h3-6,9-11H,2,7-8H2,1H3,(H,21,22)(H2,20,23,24)/t11-/m1/s1
InChIKeyJGGYSQZINSFCLH-LLVKDONJSA-N
XLogP2.13
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluorobenzamide
CID 4653721
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,5-difluorobenzamide
CID 78803541
5-chloro-2-fluoro-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]benzamide
CID 27759607
N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-fluoro-5-methylsulfonylbenzamide
CID 97001078
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55579404
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 133165214
5-acetamido-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(methanesulfonamido)benzamide
CID 56579601
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-methyl-5-sulfamoylbenzamide
CID 26012630
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(methanesulfonamido)benzamide
CID 55579514
N-[1-(1,3-benzodioxol-5-yl)ethyl]-5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzamide
CID 55501117
2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-fluorobenzamide
CID 18114854
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-5-(methylsulfamoyl)benzamide
CID 51324001

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluoro-5-sulfamoylbenzamide?
The IUPAC name of N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluoro-5-sulfamoylbenzamide (CID 97141168) is N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluoro-5-sulfamoylbenzamide.
What is the SMILES notation for N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluoro-5-sulfamoylbenzamide?
The canonical SMILES for N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluoro-5-sulfamoylbenzamide is C[C@@H](NC(=O)c1cc(S(N)(=O)=O)ccc1F)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluoro-5-sulfamoylbenzamide?
The InChIKey is JGGYSQZINSFCLH-LLVKDONJSA-N. The full InChI is InChI=1S/C18H19FN2O5S/c1-11(12-3-6-16-17(9-12)26-8-2-7-25-16)21-18(22)14-10-13(27(20,23)24)4-5-15(14)19/h3-6,9-11H,2,7-8H2,1H3,(H,21,22)(H2,20,23,24)/t11-/m1/s1.
What are the key properties of N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluoro-5-sulfamoylbenzamide?
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluoro-5-sulfamoylbenzamide has a molecular weight of 394.42 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluoro-5-sulfamoylbenzamide is sourced from PubChem (CID 97141168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).