2-[3-(benzylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid

C24H21N3O5S — CID 18329668

IUPAC2-[3-(benzylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C(NS(=O)(=O)Cc2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C24H21N3O5S/c28-21(29)15-27-20-14-8-7-13-19(20)22(18-11-5-2-6-12-18)25-23(24(27)30)26-33(31,32)16-17-9-3-1-4-10-17/h1-14,23,26H,15-16H2,(H,28,29)
InChIKeyPXBWXEMHIDJKCA-UHFFFAOYSA-N
MW463.52 g/mol
LogP2.40
Rot. Bonds7

About 2-[3-(benzylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid

2-[3-(benzylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid (PubChem CID 18329668) has the molecular formula C24H21N3O5S and a molecular weight of 463.52 g/mol. Its IUPAC name is 2-[3-(benzylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(benzylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid
PubChem CID18329668
Molecular FormulaC24H21N3O5S
Molecular Weight463.52 g/mol
Exact Mass463.12
IUPAC Name2-[3-(benzylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C(NS(=O)(=O)Cc2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C24H21N3O5S/c28-21(29)15-27-20-14-8-7-13-19(20)22(18-11-5-2-6-12-18)25-23(24(27)30)26-33(31,32)16-17-9-3-1-4-10-17/h1-14,23,26H,15-16H2,(H,28,29)
InChIKeyPXBWXEMHIDJKCA-UHFFFAOYSA-N
XLogP2.40
TPSA116.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid?
The IUPAC name of 2-[3-(benzylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid (CID 18329668) is 2-[3-(benzylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(benzylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid?
The canonical SMILES for 2-[3-(benzylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid is O=C(O)CN1C(=O)C(NS(=O)(=O)Cc2ccccc2)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 2-[3-(benzylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid?
The InChIKey is PXBWXEMHIDJKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5S/c28-21(29)15-27-20-14-8-7-13-19(20)22(18-11-5-2-6-12-18)25-23(24(27)30)26-33(31,32)16-17-9-3-1-4-10-17/h1-14,23,26H,15-16H2,(H,28,29).
What are the key properties of 2-[3-(benzylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid?
2-[3-(benzylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid has a molecular weight of 463.52 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid is sourced from PubChem (CID 18329668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).