2-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylsulfonyl)acetic acid

C11H14N2O4S — CID 115311301

IUPAC2-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylsulfonyl)acetic acid
SMILESO=C(O)CS(=O)(=O)N1CCCNc2ccccc21
InChIInChI=1S/C11H14N2O4S/c14-11(15)8-18(16,17)13-7-3-6-12-9-4-1-2-5-10(9)13/h1-2,4-5,12H,3,6-8H2,(H,14,15)
InChIKeyFMFOZJJUVBMVSC-UHFFFAOYSA-N
MW270.31 g/mol
LogP0.72
Rot. Bonds3

About 2-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylsulfonyl)acetic acid

2-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylsulfonyl)acetic acid (PubChem CID 115311301) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is 2-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylsulfonyl)acetic acid.

Molecular Properties

Compound Name2-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylsulfonyl)acetic acid
PubChem CID115311301
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Name2-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylsulfonyl)acetic acid
SMILESO=C(O)CS(=O)(=O)N1CCCNc2ccccc21
InChIInChI=1S/C11H14N2O4S/c14-11(15)8-18(16,17)13-7-3-6-12-9-4-1-2-5-10(9)13/h1-2,4-5,12H,3,6-8H2,(H,14,15)
InChIKeyFMFOZJJUVBMVSC-UHFFFAOYSA-N
XLogP0.72
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
CID 12858798
5-(1-ethylimidazol-4-yl)sulfonyl-1,2,3,4-tetrahydro-1,5-benzodiazepine
CID 79372449
5-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
CID 64852168
4-methyl-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)pentan-1-one
CID 64851404
2-methylsulfonyl-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propan-1-one
CID 104517918
3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propanamide
CID 64852380
2-(4-bromophenyl)-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
CID 115311228
piperidin-1-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 79156252
cyclopropyl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 64851401
1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)prop-2-yn-1-one
CID 115311260
3-[(3-oxo-2,4-dihydroquinoxalin-1-yl)sulfonyl]propanoic acid
CID 28822178
2-(3-hydroxyphenyl)-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
CID 64851980

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylsulfonyl)acetic acid?
The IUPAC name of 2-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylsulfonyl)acetic acid (CID 115311301) is 2-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylsulfonyl)acetic acid.
What is the SMILES notation for 2-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylsulfonyl)acetic acid?
The canonical SMILES for 2-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylsulfonyl)acetic acid is O=C(O)CS(=O)(=O)N1CCCNc2ccccc21.
What is the InChIKey of 2-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylsulfonyl)acetic acid?
The InChIKey is FMFOZJJUVBMVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c14-11(15)8-18(16,17)13-7-3-6-12-9-4-1-2-5-10(9)13/h1-2,4-5,12H,3,6-8H2,(H,14,15).
What are the key properties of 2-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylsulfonyl)acetic acid?
2-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylsulfonyl)acetic acid has a molecular weight of 270.31 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylsulfonyl)acetic acid is sourced from PubChem (CID 115311301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).