3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid

C16H19N3O6S — CID 146127624

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid
SMILESCn1cnc(S(=O)(=O)NC(Cc2ccc3c(c2)OCCCO3)C(=O)O)c1
InChIInChI=1S/C16H19N3O6S/c1-19-9-15(17-10-19)26(22,23)18-12(16(20)21)7-11-3-4-13-14(8-11)25-6-2-5-24-13/h3-4,8-10,12,18H,2,5-7H2,1H3,(H,20,21)
InChIKeyGYJMBBZTVMTGCV-UHFFFAOYSA-N
MW381.41 g/mol
LogP0.56
Rot. Bonds6

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid (PubChem CID 146127624) has the molecular formula C16H19N3O6S and a molecular weight of 381.41 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid
PubChem CID146127624
Molecular FormulaC16H19N3O6S
Molecular Weight381.41 g/mol
Exact Mass381.10
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid
SMILESCn1cnc(S(=O)(=O)NC(Cc2ccc3c(c2)OCCCO3)C(=O)O)c1
InChIInChI=1S/C16H19N3O6S/c1-19-9-15(17-10-19)26(22,23)18-12(16(20)21)7-11-3-4-13-14(8-11)25-6-2-5-24-13/h3-4,8-10,12,18H,2,5-7H2,1H3,(H,20,21)
InChIKeyGYJMBBZTVMTGCV-UHFFFAOYSA-N
XLogP0.56
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(1-methylimidazol-4-yl)sulfonylamino]butanoic acid
CID 62374949
3-(1,3-benzodioxol-5-yl)-2-(furan-3-ylsulfonylamino)propanoic acid
CID 167963268
(2S)-2-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid
CID 78989396
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-1-methylimidazole-4-sulfonamide
CID 119099582
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pentanoic acid
CID 65054986
2-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid
CID 62675882
methyl 2-bromo-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
CID 83197947
2-[(1-methylimidazol-4-yl)sulfonylamino]pentanethioamide
CID 55068751
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoic acid
CID 3963804
1-methyl-N-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]imidazole-4-sulfonamide
CID 125443777
(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyrazine-2-carbonylamino)propanoic acid
CID 146266894
N-(2-amino-1-phenylethyl)-1-methylimidazole-4-sulfonamide
CID 62374094

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid (CID 146127624) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid is Cn1cnc(S(=O)(=O)NC(Cc2ccc3c(c2)OCCCO3)C(=O)O)c1.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid?
The InChIKey is GYJMBBZTVMTGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O6S/c1-19-9-15(17-10-19)26(22,23)18-12(16(20)21)7-11-3-4-13-14(8-11)25-6-2-5-24-13/h3-4,8-10,12,18H,2,5-7H2,1H3,(H,20,21).
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid has a molecular weight of 381.41 g/mol, XLogP of 0.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid is sourced from PubChem (CID 146127624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).