N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]-5-nitropyridine-2-sulfonamide

C32H37N3O7S — CID 54282563

IUPACN-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]-5-nitropyridine-2-sulfonamide
SMILESCCCC1(CCc2ccccc2)CC(=O)C(C(c2cccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cn3)c2)C(C)(C)C)C(=O)O1
InChIInChI=1S/C32H37N3O7S/c1-5-17-32(18-16-22-10-7-6-8-11-22)20-26(36)28(30(37)42-32)29(31(2,3)4)23-12-9-13-24(19-23)34-43(40,41)27-15-14-25(21-33-27)35(38)39/h6-15,19,21,28-29,34H,5,16-18,20H2,1-4H3
InChIKeyRRUVDHFXWPFJTA-UHFFFAOYSA-N
MW607.73 g/mol
LogP6.22
Rot. Bonds11

About N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]-5-nitropyridine-2-sulfonamide

N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]-5-nitropyridine-2-sulfonamide (PubChem CID 54282563) has the molecular formula C32H37N3O7S and a molecular weight of 607.73 g/mol. Its IUPAC name is N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]-5-nitropyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]-5-nitropyridine-2-sulfonamide
PubChem CID54282563
Molecular FormulaC32H37N3O7S
Molecular Weight607.73 g/mol
Exact Mass607.24
IUPAC NameN-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]-5-nitropyridine-2-sulfonamide
SMILESCCCC1(CCc2ccccc2)CC(=O)C(C(c2cccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cn3)c2)C(C)(C)C)C(=O)O1
InChIInChI=1S/C32H37N3O7S/c1-5-17-32(18-16-22-10-7-6-8-11-22)20-26(36)28(30(37)42-32)29(31(2,3)4)23-12-9-13-24(19-23)34-43(40,41)27-15-14-25(21-33-27)35(38)39/h6-15,19,21,28-29,34H,5,16-18,20H2,1-4H3
InChIKeyRRUVDHFXWPFJTA-UHFFFAOYSA-N
XLogP6.22
TPSA145.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.73
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]-5-nitropyridine-2-sulfonamide?
The IUPAC name of N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]-5-nitropyridine-2-sulfonamide (CID 54282563) is N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]-5-nitropyridine-2-sulfonamide.
What is the SMILES notation for N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]-5-nitropyridine-2-sulfonamide?
The canonical SMILES for N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]-5-nitropyridine-2-sulfonamide is CCCC1(CCc2ccccc2)CC(=O)C(C(c2cccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cn3)c2)C(C)(C)C)C(=O)O1.
What is the InChIKey of N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]-5-nitropyridine-2-sulfonamide?
The InChIKey is RRUVDHFXWPFJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O7S/c1-5-17-32(18-16-22-10-7-6-8-11-22)20-26(36)28(30(37)42-32)29(31(2,3)4)23-12-9-13-24(19-23)34-43(40,41)27-15-14-25(21-33-27)35(38)39/h6-15,19,21,28-29,34H,5,16-18,20H2,1-4H3.
What are the key properties of N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]-5-nitropyridine-2-sulfonamide?
N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]-5-nitropyridine-2-sulfonamide has a molecular weight of 607.73 g/mol, XLogP of 6.22, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]-5-nitropyridine-2-sulfonamide is sourced from PubChem (CID 54282563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).