(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide

C22H25N5O5S — CID 16574207

IUPAC(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
SMILESCC(NC(=O)[C@H](C)NS(=O)(=O)c1ccc2c(c1)OCCCO2)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C22H25N5O5S/c1-15(17-4-6-18(7-5-17)27-14-23-13-24-27)25-22(28)16(2)26-33(29,30)19-8-9-20-21(12-19)32-11-3-10-31-20/h4-9,12-16,26H,3,10-11H2,1-2H3,(H,25,28)/t15?,16-/m0/s1
InChIKeyWOUCATUAYDCXEW-LYKKTTPLSA-N
MW471.54 g/mol
LogP1.97
Rot. Bonds7

About (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide

(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide (PubChem CID 16574207) has the molecular formula C22H25N5O5S and a molecular weight of 471.54 g/mol. Its IUPAC name is (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
PubChem CID16574207
Molecular FormulaC22H25N5O5S
Molecular Weight471.54 g/mol
Exact Mass471.16
IUPAC Name(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
SMILESCC(NC(=O)[C@H](C)NS(=O)(=O)c1ccc2c(c1)OCCCO2)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C22H25N5O5S/c1-15(17-4-6-18(7-5-17)27-14-23-13-24-27)25-22(28)16(2)26-33(29,30)19-8-9-20-21(12-19)32-11-3-10-31-20/h4-9,12-16,26H,3,10-11H2,1-2H3,(H,25,28)/t15?,16-/m0/s1
InChIKeyWOUCATUAYDCXEW-LYKKTTPLSA-N
XLogP1.97
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methylpropanamide
CID 51089546
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 25401910
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methyl-N-(1-phenylethyl)butanamide
CID 55334515
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[4-(1,2,4-triazol-1-yl)phenyl]propanamide
CID 55597218
(2S)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 94021113
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoic acid
CID 3963804
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-pyrrolidin-3-ylpropanamide
CID 119453171
4-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
CID 8814747
N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]naphthalene-2-sulfonamide
CID 8814679
N-benzyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 42909960
3-[[(2R)-oxolan-2-yl]methylsulfamoyl]-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 41074570
3-[[(2R)-oxolan-2-yl]methylsulfamoyl]-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 41074571

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide?
The IUPAC name of (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide (CID 16574207) is (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide.
What is the SMILES notation for (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide?
The canonical SMILES for (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide is CC(NC(=O)[C@H](C)NS(=O)(=O)c1ccc2c(c1)OCCCO2)c1ccc(-n2cncn2)cc1.
What is the InChIKey of (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide?
The InChIKey is WOUCATUAYDCXEW-LYKKTTPLSA-N. The full InChI is InChI=1S/C22H25N5O5S/c1-15(17-4-6-18(7-5-17)27-14-23-13-24-27)25-22(28)16(2)26-33(29,30)19-8-9-20-21(12-19)32-11-3-10-31-20/h4-9,12-16,26H,3,10-11H2,1-2H3,(H,25,28)/t15?,16-/m0/s1.
What are the key properties of (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide?
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide has a molecular weight of 471.54 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide is sourced from PubChem (CID 16574207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).