N-[3-[1-(2,4-dioxo-5,5-dipropyloxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylpyridine-2-sulfonamide

C27H36N2O5S — CID 54281077

IUPACN-[3-[1-(2,4-dioxo-5,5-dipropyloxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylpyridine-2-sulfonamide
SMILESCCCC1(CCC)OC(=O)C(C(c2cccc(N(C)S(=O)(=O)c3ccccn3)c2)C(C)(C)C)C1=O
InChIInChI=1S/C27H36N2O5S/c1-7-15-27(16-8-2)24(30)22(25(31)34-27)23(26(3,4)5)19-12-11-13-20(18-19)29(6)35(32,33)21-14-9-10-17-28-21/h9-14,17-18,22-23H,7-8,15-16H2,1-6H3
InChIKeyRQVDIPOCYLVEBI-UHFFFAOYSA-N
MW500.66 g/mol
LogP5.12
Rot. Bonds9

About N-[3-[1-(2,4-dioxo-5,5-dipropyloxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylpyridine-2-sulfonamide

N-[3-[1-(2,4-dioxo-5,5-dipropyloxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylpyridine-2-sulfonamide (PubChem CID 54281077) has the molecular formula C27H36N2O5S and a molecular weight of 500.66 g/mol. Its IUPAC name is N-[3-[1-(2,4-dioxo-5,5-dipropyloxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylpyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[1-(2,4-dioxo-5,5-dipropyloxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylpyridine-2-sulfonamide
PubChem CID54281077
Molecular FormulaC27H36N2O5S
Molecular Weight500.66 g/mol
Exact Mass500.23
IUPAC NameN-[3-[1-(2,4-dioxo-5,5-dipropyloxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylpyridine-2-sulfonamide
SMILESCCCC1(CCC)OC(=O)C(C(c2cccc(N(C)S(=O)(=O)c3ccccn3)c2)C(C)(C)C)C1=O
InChIInChI=1S/C27H36N2O5S/c1-7-15-27(16-8-2)24(30)22(25(31)34-27)23(26(3,4)5)19-12-11-13-20(18-19)29(6)35(32,33)21-14-9-10-17-28-21/h9-14,17-18,22-23H,7-8,15-16H2,1-6H3
InChIKeyRQVDIPOCYLVEBI-UHFFFAOYSA-N
XLogP5.12
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.66
LogP ≤ 55.12
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-[1-(2,4-dioxo-5,5-dipropyloxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylpyridine-2-sulfonamide?
The IUPAC name of N-[3-[1-(2,4-dioxo-5,5-dipropyloxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylpyridine-2-sulfonamide (CID 54281077) is N-[3-[1-(2,4-dioxo-5,5-dipropyloxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylpyridine-2-sulfonamide.
What is the SMILES notation for N-[3-[1-(2,4-dioxo-5,5-dipropyloxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylpyridine-2-sulfonamide?
The canonical SMILES for N-[3-[1-(2,4-dioxo-5,5-dipropyloxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylpyridine-2-sulfonamide is CCCC1(CCC)OC(=O)C(C(c2cccc(N(C)S(=O)(=O)c3ccccn3)c2)C(C)(C)C)C1=O.
What is the InChIKey of N-[3-[1-(2,4-dioxo-5,5-dipropyloxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylpyridine-2-sulfonamide?
The InChIKey is RQVDIPOCYLVEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O5S/c1-7-15-27(16-8-2)24(30)22(25(31)34-27)23(26(3,4)5)19-12-11-13-20(18-19)29(6)35(32,33)21-14-9-10-17-28-21/h9-14,17-18,22-23H,7-8,15-16H2,1-6H3.
What are the key properties of N-[3-[1-(2,4-dioxo-5,5-dipropyloxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylpyridine-2-sulfonamide?
N-[3-[1-(2,4-dioxo-5,5-dipropyloxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylpyridine-2-sulfonamide has a molecular weight of 500.66 g/mol, XLogP of 5.12, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(2,4-dioxo-5,5-dipropyloxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylpyridine-2-sulfonamide is sourced from PubChem (CID 54281077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).