2-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-5-(pyridin-3-ylsulfonylamino)benzamide

C22H21N3O4S — CID 20666648

IUPAC2-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-5-(pyridin-3-ylsulfonylamino)benzamide
SMILESCc1ccc(NS(=O)(=O)c2cccnc2)cc1C(=O)N[C@H](C=O)Cc1ccccc1
InChIInChI=1S/C22H21N3O4S/c1-16-9-10-18(25-30(28,29)20-8-5-11-23-14-20)13-21(16)22(27)24-19(15-26)12-17-6-3-2-4-7-17/h2-11,13-15,19,25H,12H2,1H3,(H,24,27)/t19-/m0/s1
InChIKeyFWDHOJRQXZCALC-IBGZPJMESA-N
MW423.49 g/mol
LogP2.73
Rot. Bonds8

About 2-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-5-(pyridin-3-ylsulfonylamino)benzamide

2-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-5-(pyridin-3-ylsulfonylamino)benzamide (PubChem CID 20666648) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is 2-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-5-(pyridin-3-ylsulfonylamino)benzamide.

Molecular Properties

Compound Name2-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-5-(pyridin-3-ylsulfonylamino)benzamide
PubChem CID20666648
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name2-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-5-(pyridin-3-ylsulfonylamino)benzamide
SMILESCc1ccc(NS(=O)(=O)c2cccnc2)cc1C(=O)N[C@H](C=O)Cc1ccccc1
InChIInChI=1S/C22H21N3O4S/c1-16-9-10-18(25-30(28,29)20-8-5-11-23-14-20)13-21(16)22(27)24-19(15-26)12-17-6-3-2-4-7-17/h2-11,13-15,19,25H,12H2,1H3,(H,24,27)/t19-/m0/s1
InChIKeyFWDHOJRQXZCALC-IBGZPJMESA-N
XLogP2.73
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-5-(pyridin-3-ylsulfonylamino)benzamide?
The IUPAC name of 2-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-5-(pyridin-3-ylsulfonylamino)benzamide (CID 20666648) is 2-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-5-(pyridin-3-ylsulfonylamino)benzamide.
What is the SMILES notation for 2-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-5-(pyridin-3-ylsulfonylamino)benzamide?
The canonical SMILES for 2-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-5-(pyridin-3-ylsulfonylamino)benzamide is Cc1ccc(NS(=O)(=O)c2cccnc2)cc1C(=O)N[C@H](C=O)Cc1ccccc1.
What is the InChIKey of 2-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-5-(pyridin-3-ylsulfonylamino)benzamide?
The InChIKey is FWDHOJRQXZCALC-IBGZPJMESA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-16-9-10-18(25-30(28,29)20-8-5-11-23-14-20)13-21(16)22(27)24-19(15-26)12-17-6-3-2-4-7-17/h2-11,13-15,19,25H,12H2,1H3,(H,24,27)/t19-/m0/s1.
What are the key properties of 2-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-5-(pyridin-3-ylsulfonylamino)benzamide?
2-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-5-(pyridin-3-ylsulfonylamino)benzamide has a molecular weight of 423.49 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-5-(pyridin-3-ylsulfonylamino)benzamide is sourced from PubChem (CID 20666648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).