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

C24H21N3O5S — CID 10742744

IUPAC2-[3-[(4-methylphenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)O)C2=O)cc1
InChIInChI=1S/C24H21N3O5S/c1-16-11-13-18(14-12-16)33(31,32)26-23-24(30)27(15-21(28)29)20-10-6-5-9-19(20)22(25-23)17-7-3-2-4-8-17/h2-14,23,26H,15H2,1H3,(H,28,29)
InChIKeyCYSKUPDGQHNVQD-UHFFFAOYSA-N
MW463.52 g/mol
LogP2.57
Rot. Bonds6

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

2-[3-[(4-methylphenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid (PubChem CID 10742744) has the molecular formula C24H21N3O5S and a molecular weight of 463.52 g/mol. Its IUPAC name is 2-[3-[(4-methylphenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(4-methylphenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid
PubChem CID10742744
Molecular FormulaC24H21N3O5S
Molecular Weight463.52 g/mol
Exact Mass463.12
IUPAC Name2-[3-[(4-methylphenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)O)C2=O)cc1
InChIInChI=1S/C24H21N3O5S/c1-16-11-13-18(14-12-16)33(31,32)26-23-24(30)27(15-21(28)29)20-10-6-5-9-19(20)22(25-23)17-7-3-2-4-8-17/h2-14,23,26H,15H2,1H3,(H,28,29)
InChIKeyCYSKUPDGQHNVQD-UHFFFAOYSA-N
XLogP2.57
TPSA116.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methylphenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid?
The IUPAC name of 2-[3-[(4-methylphenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid (CID 10742744) is 2-[3-[(4-methylphenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(4-methylphenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(4-methylphenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid is Cc1ccc(S(=O)(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)O)C2=O)cc1.
What is the InChIKey of 2-[3-[(4-methylphenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid?
The InChIKey is CYSKUPDGQHNVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5S/c1-16-11-13-18(14-12-16)33(31,32)26-23-24(30)27(15-21(28)29)20-10-6-5-9-19(20)22(25-23)17-7-3-2-4-8-17/h2-14,23,26H,15H2,1H3,(H,28,29).
What are the key properties of 2-[3-[(4-methylphenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid?
2-[3-[(4-methylphenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid has a molecular weight of 463.52 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-methylphenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid is sourced from PubChem (CID 10742744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).