3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide

C23H28N2O5S — CID 92547331

IUPAC3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
SMILESC[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H28N2O5S/c1-17(18-9-10-21-22(16-18)30-14-13-29-21)24-23(26)19-7-6-8-20(15-19)31(27,28)25-11-4-2-3-5-12-25/h6-10,15-17H,2-5,11-14H2,1H3,(H,24,26)/t17-/m1/s1
InChIKeyNMXQRSNCKKEYMH-QGZVFWFLSA-N
MW444.55 g/mol
LogP3.51
Rot. Bonds5

About 3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide

3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide (PubChem CID 92547331) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
PubChem CID92547331
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
SMILESC[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H28N2O5S/c1-17(18-9-10-21-22(16-18)30-14-13-29-21)24-23(26)19-7-6-8-20(15-19)31(27,28)25-11-4-2-3-5-12-25/h6-10,15-17H,2-5,11-14H2,1H3,(H,24,26)/t17-/m1/s1
InChIKeyNMXQRSNCKKEYMH-QGZVFWFLSA-N
XLogP3.51
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide with MolForge

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Related Compounds

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 133165214
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(methylsulfamoyl)benzamide
CID 51177532
3-(azepan-1-ylsulfonyl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide
CID 133190863
3-(azepan-1-ylsulfonyl)-N-[1-(4-methoxyphenyl)ethyl]benzamide
CID 53285817
3-(azepan-1-ylsulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 1202069
N-[1-(4-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 53285830
N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 7936606
3-(azepan-1-ylsulfonyl)-N-(1-pyridin-3-ylethyl)benzamide
CID 51193124
3-morpholin-4-ylsulfonyl-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide
CID 27886460
N-[(2S)-3-methylbutan-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 92527690
3-morpholin-4-ylsulfonyl-N-(1-phenylethyl)benzamide
CID 4541490
4-(benzenesulfonyl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazine-1-carboxamide
CID 25494880

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide (CID 92547331) is 3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide is C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide?
The InChIKey is NMXQRSNCKKEYMH-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-17(18-9-10-21-22(16-18)30-14-13-29-21)24-23(26)19-7-6-8-20(15-19)31(27,28)25-11-4-2-3-5-12-25/h6-10,15-17H,2-5,11-14H2,1H3,(H,24,26)/t17-/m1/s1.
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide?
3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide has a molecular weight of 444.55 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide is sourced from PubChem (CID 92547331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).