2-ethyl-5-[(1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)sulfonyl]benzoic acid

C19H20N2O5S — CID 136517033

IUPAC2-ethyl-5-[(1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)sulfonyl]benzoic acid
SMILESCCc1ccc(S(=O)(=O)N2CCC(=O)N(C)c3ccccc32)cc1C(=O)O
InChIInChI=1S/C19H20N2O5S/c1-3-13-8-9-14(12-15(13)19(23)24)27(25,26)21-11-10-18(22)20(2)16-6-4-5-7-17(16)21/h4-9,12H,3,10-11H2,1-2H3,(H,23,24)
InChIKeyDENKFDHMTUWTNX-UHFFFAOYSA-N
MW388.45 g/mol
LogP2.51
Rot. Bonds4

About 2-ethyl-5-[(1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)sulfonyl]benzoic acid

2-ethyl-5-[(1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)sulfonyl]benzoic acid (PubChem CID 136517033) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is 2-ethyl-5-[(1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)sulfonyl]benzoic acid.

Molecular Properties

Compound Name2-ethyl-5-[(1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)sulfonyl]benzoic acid
PubChem CID136517033
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Name2-ethyl-5-[(1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)sulfonyl]benzoic acid
SMILESCCc1ccc(S(=O)(=O)N2CCC(=O)N(C)c3ccccc32)cc1C(=O)O
InChIInChI=1S/C19H20N2O5S/c1-3-13-8-9-14(12-15(13)19(23)24)27(25,26)21-11-10-18(22)20(2)16-6-4-5-7-17(16)21/h4-9,12H,3,10-11H2,1-2H3,(H,23,24)
InChIKeyDENKFDHMTUWTNX-UHFFFAOYSA-N
XLogP2.51
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-ethyl-5-[(1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)sulfonyl]benzoic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[(1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)sulfonyl]benzoic acid?
The IUPAC name of 2-ethyl-5-[(1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)sulfonyl]benzoic acid (CID 136517033) is 2-ethyl-5-[(1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)sulfonyl]benzoic acid.
What is the SMILES notation for 2-ethyl-5-[(1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)sulfonyl]benzoic acid?
The canonical SMILES for 2-ethyl-5-[(1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)sulfonyl]benzoic acid is CCc1ccc(S(=O)(=O)N2CCC(=O)N(C)c3ccccc32)cc1C(=O)O.
What is the InChIKey of 2-ethyl-5-[(1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)sulfonyl]benzoic acid?
The InChIKey is DENKFDHMTUWTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-3-13-8-9-14(12-15(13)19(23)24)27(25,26)21-11-10-18(22)20(2)16-6-4-5-7-17(16)21/h4-9,12H,3,10-11H2,1-2H3,(H,23,24).
What are the key properties of 2-ethyl-5-[(1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)sulfonyl]benzoic acid?
2-ethyl-5-[(1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)sulfonyl]benzoic acid has a molecular weight of 388.45 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[(1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)sulfonyl]benzoic acid is sourced from PubChem (CID 136517033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).