2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide

C25H33N3O5S — CID 26004922

IUPAC2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCC(C)[C@H](NCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C25H33N3O5S/c1-18(2)25(19-9-10-22-23(15-19)33-14-6-13-32-22)26-17-24(29)27-20-7-5-8-21(16-20)34(30,31)28-11-3-4-12-28/h5,7-10,15-16,18,25-26H,3-4,6,11-14,17H2,1-2H3,(H,27,29)/t25-/m0/s1
InChIKeyCXWCIJYKXONNGX-VWLOTQADSA-N
MW487.62 g/mol
LogP3.56
Rot. Bonds8

About 2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide

2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide (PubChem CID 26004922) has the molecular formula C25H33N3O5S and a molecular weight of 487.62 g/mol. Its IUPAC name is 2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
PubChem CID26004922
Molecular FormulaC25H33N3O5S
Molecular Weight487.62 g/mol
Exact Mass487.21
IUPAC Name2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCC(C)[C@H](NCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C25H33N3O5S/c1-18(2)25(19-9-10-22-23(15-19)33-14-6-13-32-22)26-17-24(29)27-20-7-5-8-21(16-20)34(30,31)28-11-3-4-12-28/h5,7-10,15-16,18,25-26H,3-4,6,11-14,17H2,1-2H3,(H,27,29)/t25-/m0/s1
InChIKeyCXWCIJYKXONNGX-VWLOTQADSA-N
XLogP3.56
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 25329289
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
CID 41154955
2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 18137534
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 26252535
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 16563770
(3R)-3-phenyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 7926305
2-[[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]-N-(3-methylsulfonylphenyl)acetamide
CID 8923977
3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 92547331
2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 41080753
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 16563720
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-(3-fluorophenyl)sulfonylpiperazine-1-carboxamide
CID 41214790
N-[3-(dimethylsulfamoyl)phenyl]-2-(3-piperidin-1-ylsulfonylanilino)acetamide
CID 16553103

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide (CID 26004922) is 2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide is CC(C)[C@H](NCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is CXWCIJYKXONNGX-VWLOTQADSA-N. The full InChI is InChI=1S/C25H33N3O5S/c1-18(2)25(19-9-10-22-23(15-19)33-14-6-13-32-22)26-17-24(29)27-20-7-5-8-21(16-20)34(30,31)28-11-3-4-12-28/h5,7-10,15-16,18,25-26H,3-4,6,11-14,17H2,1-2H3,(H,27,29)/t25-/m0/s1.
What are the key properties of 2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 487.62 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 26004922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).