4-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]pyridine-2-carboximidamide

C22H23N5O4S — CID 11797951

IUPAC4-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]pyridine-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(CN2CC[C@H](NS(=O)(=O)c3ccc4ccc(OC)cc4c3)C2=O)ccn1
InChIInChI=1S/C22H23N5O4S/c1-31-17-4-2-15-3-5-18(12-16(15)11-17)32(29,30)26-19-7-9-27(22(19)28)13-14-6-8-25-20(10-14)21(23)24/h2-6,8,10-12,19,26H,7,9,13H2,1H3,(H3,23,24)/t19-/m0/s1
InChIKeyUPAPPWMUBINJHX-IBGZPJMESA-N
MW453.52 g/mol
LogP1.61
Rot. Bonds7

About 4-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]pyridine-2-carboximidamide

4-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]pyridine-2-carboximidamide (PubChem CID 11797951) has the molecular formula C22H23N5O4S and a molecular weight of 453.52 g/mol. Its IUPAC name is 4-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]pyridine-2-carboximidamide.

Molecular Properties

Compound Name4-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]pyridine-2-carboximidamide
PubChem CID11797951
Molecular FormulaC22H23N5O4S
Molecular Weight453.52 g/mol
Exact Mass453.15
IUPAC Name4-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]pyridine-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(CN2CC[C@H](NS(=O)(=O)c3ccc4ccc(OC)cc4c3)C2=O)ccn1
InChIInChI=1S/C22H23N5O4S/c1-31-17-4-2-15-3-5-18(12-16(15)11-17)32(29,30)26-19-7-9-27(22(19)28)13-14-6-8-25-20(10-14)21(23)24/h2-6,8,10-12,19,26H,7,9,13H2,1H3,(H3,23,24)/t19-/m0/s1
InChIKeyUPAPPWMUBINJHX-IBGZPJMESA-N
XLogP1.61
TPSA138.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 51.61
H-Bond Donors ≤ 53
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 4-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]pyridine-2-carboximidamide?
The IUPAC name of 4-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]pyridine-2-carboximidamide (CID 11797951) is 4-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]pyridine-2-carboximidamide.
What is the SMILES notation for 4-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]pyridine-2-carboximidamide?
The canonical SMILES for 4-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]pyridine-2-carboximidamide is [H]/N=C(\N)c1cc(CN2CC[C@H](NS(=O)(=O)c3ccc4ccc(OC)cc4c3)C2=O)ccn1.
What is the InChIKey of 4-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]pyridine-2-carboximidamide?
The InChIKey is UPAPPWMUBINJHX-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23N5O4S/c1-31-17-4-2-15-3-5-18(12-16(15)11-17)32(29,30)26-19-7-9-27(22(19)28)13-14-6-8-25-20(10-14)21(23)24/h2-6,8,10-12,19,26H,7,9,13H2,1H3,(H3,23,24)/t19-/m0/s1.
What are the key properties of 4-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]pyridine-2-carboximidamide?
4-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]pyridine-2-carboximidamide has a molecular weight of 453.52 g/mol, XLogP of 1.61, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]pyridine-2-carboximidamide is sourced from PubChem (CID 11797951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).