3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonyl-(thiophen-3-ylmethyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide

C28H28N4O4S2 — CID 11800766

IUPAC3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonyl-(thiophen-3-ylmethyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN2CC[C@H](N(Cc3ccsc3)S(=O)(=O)c3ccc4ccc(OC)cc4c3)C2=O)c1
InChIInChI=1S/C28H28N4O4S2/c1-36-24-7-5-21-6-8-25(15-23(21)14-24)38(34,35)32(17-20-10-12-37-18-20)26-9-11-31(28(26)33)16-19-3-2-4-22(13-19)27(29)30/h2-8,10,12-15,18,26H,9,11,16-17H2,1H3,(H3,29,30)/t26-/m0/s1
InChIKeyHNEAWVZXDQKQPL-SANMLTNESA-N
MW548.69 g/mol
LogP4.19
Rot. Bonds9

About 3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonyl-(thiophen-3-ylmethyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide

3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonyl-(thiophen-3-ylmethyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide (PubChem CID 11800766) has the molecular formula C28H28N4O4S2 and a molecular weight of 548.69 g/mol. Its IUPAC name is 3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonyl-(thiophen-3-ylmethyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonyl-(thiophen-3-ylmethyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
PubChem CID11800766
Molecular FormulaC28H28N4O4S2
Molecular Weight548.69 g/mol
Exact Mass548.16
IUPAC Name3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonyl-(thiophen-3-ylmethyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN2CC[C@H](N(Cc3ccsc3)S(=O)(=O)c3ccc4ccc(OC)cc4c3)C2=O)c1
InChIInChI=1S/C28H28N4O4S2/c1-36-24-7-5-21-6-8-25(15-23(21)14-24)38(34,35)32(17-20-10-12-37-18-20)26-9-11-31(28(26)33)16-19-3-2-4-22(13-19)27(29)30/h2-8,10,12-15,18,26H,9,11,16-17H2,1H3,(H3,29,30)/t26-/m0/s1
InChIKeyHNEAWVZXDQKQPL-SANMLTNESA-N
XLogP4.19
TPSA116.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.69
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methoxynaphthalen-2-yl)sulfonyl-(thiophen-3-ylmethyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide?
The IUPAC name of 3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonyl-(thiophen-3-ylmethyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide (CID 11800766) is 3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonyl-(thiophen-3-ylmethyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonyl-(thiophen-3-ylmethyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide?
The canonical SMILES for 3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonyl-(thiophen-3-ylmethyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(CN2CC[C@H](N(Cc3ccsc3)S(=O)(=O)c3ccc4ccc(OC)cc4c3)C2=O)c1.
What is the InChIKey of 3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonyl-(thiophen-3-ylmethyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide?
The InChIKey is HNEAWVZXDQKQPL-SANMLTNESA-N. The full InChI is InChI=1S/C28H28N4O4S2/c1-36-24-7-5-21-6-8-25(15-23(21)14-24)38(34,35)32(17-20-10-12-37-18-20)26-9-11-31(28(26)33)16-19-3-2-4-22(13-19)27(29)30/h2-8,10,12-15,18,26H,9,11,16-17H2,1H3,(H3,29,30)/t26-/m0/s1.
What are the key properties of 3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonyl-(thiophen-3-ylmethyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide?
3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonyl-(thiophen-3-ylmethyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide has a molecular weight of 548.69 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonyl-(thiophen-3-ylmethyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 11800766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).