3-[[(3S)-3-[[7-(methylamino)naphthalen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide

C23H25N5O3S — CID 10789777

IUPAC3-[[(3S)-3-[[7-(methylamino)naphthalen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4ccc(NC)cc4c3)C2=O)c1
InChIInChI=1S/C23H25N5O3S/c1-26-19-7-5-16-6-8-20(13-18(16)12-19)32(30,31)27-21-9-10-28(23(21)29)14-15-3-2-4-17(11-15)22(24)25/h2-8,11-13,21,26-27H,9-10,14H2,1H3,(H3,24,25)/t21-/m0/s1
InChIKeyBJICCIKPCNFXBO-NRFANRHFSA-N
MW451.55 g/mol
LogP2.24
Rot. Bonds7

About 3-[[(3S)-3-[[7-(methylamino)naphthalen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide

3-[[(3S)-3-[[7-(methylamino)naphthalen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide (PubChem CID 10789777) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is 3-[[(3S)-3-[[7-(methylamino)naphthalen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[(3S)-3-[[7-(methylamino)naphthalen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
PubChem CID10789777
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC Name3-[[(3S)-3-[[7-(methylamino)naphthalen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4ccc(NC)cc4c3)C2=O)c1
InChIInChI=1S/C23H25N5O3S/c1-26-19-7-5-16-6-8-20(13-18(16)12-19)32(30,31)27-21-9-10-28(23(21)29)14-15-3-2-4-17(11-15)22(24)25/h2-8,11-13,21,26-27H,9-10,14H2,1H3,(H3,24,25)/t21-/m0/s1
InChIKeyBJICCIKPCNFXBO-NRFANRHFSA-N
XLogP2.24
TPSA128.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-3-[[7-(methylamino)naphthalen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide?
The IUPAC name of 3-[[(3S)-3-[[7-(methylamino)naphthalen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide (CID 10789777) is 3-[[(3S)-3-[[7-(methylamino)naphthalen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-[[(3S)-3-[[7-(methylamino)naphthalen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide?
The canonical SMILES for 3-[[(3S)-3-[[7-(methylamino)naphthalen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4ccc(NC)cc4c3)C2=O)c1.
What is the InChIKey of 3-[[(3S)-3-[[7-(methylamino)naphthalen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide?
The InChIKey is BJICCIKPCNFXBO-NRFANRHFSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-26-19-7-5-16-6-8-20(13-18(16)12-19)32(30,31)27-21-9-10-28(23(21)29)14-15-3-2-4-17(11-15)22(24)25/h2-8,11-13,21,26-27H,9-10,14H2,1H3,(H3,24,25)/t21-/m0/s1.
What are the key properties of 3-[[(3S)-3-[[7-(methylamino)naphthalen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide?
3-[[(3S)-3-[[7-(methylamino)naphthalen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide has a molecular weight of 451.55 g/mol, XLogP of 2.24, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-3-[[7-(methylamino)naphthalen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 10789777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).