N-[3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]phenyl]-N-methylpyridine-2-sulfonamide

C34H32N2O5S — CID 54313114

IUPACN-[3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]phenyl]-N-methylpyridine-2-sulfonamide
SMILESCN(c1cccc(C(C2CC2)C2C(=O)OC(Cc3ccccc3)(Cc3ccccc3)C2=O)c1)S(=O)(=O)c1ccccn1
InChIInChI=1S/C34H32N2O5S/c1-36(42(39,40)29-17-8-9-20-35-29)28-16-10-15-27(21-28)30(26-18-19-26)31-32(37)34(41-33(31)38,22-24-11-4-2-5-12-24)23-25-13-6-3-7-14-25/h2-17,20-21,26,30-31H,18-19,22-23H2,1H3
InChIKeySMGXVBDRGMAOQX-UHFFFAOYSA-N
MW580.71 g/mol
LogP5.37
Rot. Bonds10

About N-[3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]phenyl]-N-methylpyridine-2-sulfonamide

N-[3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]phenyl]-N-methylpyridine-2-sulfonamide (PubChem CID 54313114) has the molecular formula C34H32N2O5S and a molecular weight of 580.71 g/mol. Its IUPAC name is N-[3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]phenyl]-N-methylpyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]phenyl]-N-methylpyridine-2-sulfonamide
PubChem CID54313114
Molecular FormulaC34H32N2O5S
Molecular Weight580.71 g/mol
Exact Mass580.20
IUPAC NameN-[3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]phenyl]-N-methylpyridine-2-sulfonamide
SMILESCN(c1cccc(C(C2CC2)C2C(=O)OC(Cc3ccccc3)(Cc3ccccc3)C2=O)c1)S(=O)(=O)c1ccccn1
InChIInChI=1S/C34H32N2O5S/c1-36(42(39,40)29-17-8-9-20-35-29)28-16-10-15-27(21-28)30(26-18-19-26)31-32(37)34(41-33(31)38,22-24-11-4-2-5-12-24)23-25-13-6-3-7-14-25/h2-17,20-21,26,30-31H,18-19,22-23H2,1H3
InChIKeySMGXVBDRGMAOQX-UHFFFAOYSA-N
XLogP5.37
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.71
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]phenyl]-N-methylpyridine-2-sulfonamide?
The IUPAC name of N-[3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]phenyl]-N-methylpyridine-2-sulfonamide (CID 54313114) is N-[3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]phenyl]-N-methylpyridine-2-sulfonamide.
What is the SMILES notation for N-[3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]phenyl]-N-methylpyridine-2-sulfonamide?
The canonical SMILES for N-[3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]phenyl]-N-methylpyridine-2-sulfonamide is CN(c1cccc(C(C2CC2)C2C(=O)OC(Cc3ccccc3)(Cc3ccccc3)C2=O)c1)S(=O)(=O)c1ccccn1.
What is the InChIKey of N-[3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]phenyl]-N-methylpyridine-2-sulfonamide?
The InChIKey is SMGXVBDRGMAOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N2O5S/c1-36(42(39,40)29-17-8-9-20-35-29)28-16-10-15-27(21-28)30(26-18-19-26)31-32(37)34(41-33(31)38,22-24-11-4-2-5-12-24)23-25-13-6-3-7-14-25/h2-17,20-21,26,30-31H,18-19,22-23H2,1H3.
What are the key properties of N-[3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]phenyl]-N-methylpyridine-2-sulfonamide?
N-[3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]phenyl]-N-methylpyridine-2-sulfonamide has a molecular weight of 580.71 g/mol, XLogP of 5.37, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]phenyl]-N-methylpyridine-2-sulfonamide is sourced from PubChem (CID 54313114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).