4-methyl-N-[(3S,4R,5R,6S)-5-[(4-methylphenyl)sulfonylamino]-3,6-bis(phenylmethoxymethyl)diselenan-4-yl]benzenesulfonamide

C34H38N2O6S2Se2 — CID 16742022

IUPAC4-methyl-N-[(3S,4R,5R,6S)-5-[(4-methylphenyl)sulfonylamino]-3,6-bis(phenylmethoxymethyl)diselenan-4-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2[C@@H](NS(=O)(=O)c3ccc(C)cc3)[C@@H](COCc3ccccc3)[Se][Se][C@@H]2COCc2ccccc2)cc1
InChIInChI=1S/C34H38N2O6S2Se2/c1-25-13-17-29(18-14-25)43(37,38)35-33-31(23-41-21-27-9-5-3-6-10-27)45-46-32(24-42-22-28-11-7-4-8-12-28)34(33)36-44(39,40)30-19-15-26(2)16-20-30/h3-20,31-36H,21-24H2,1-2H3/t31-,32-,33+,34+/m1/s1
InChIKeyXCBVBMULGQTLGA-WZJLIZBTSA-N
MW792.74 g/mol
LogP4.65
Rot. Bonds14

About 4-methyl-N-[(3S,4R,5R,6S)-5-[(4-methylphenyl)sulfonylamino]-3,6-bis(phenylmethoxymethyl)diselenan-4-yl]benzenesulfonamide

4-methyl-N-[(3S,4R,5R,6S)-5-[(4-methylphenyl)sulfonylamino]-3,6-bis(phenylmethoxymethyl)diselenan-4-yl]benzenesulfonamide (PubChem CID 16742022) has the molecular formula C34H38N2O6S2Se2 and a molecular weight of 792.74 g/mol. Its IUPAC name is 4-methyl-N-[(3S,4R,5R,6S)-5-[(4-methylphenyl)sulfonylamino]-3,6-bis(phenylmethoxymethyl)diselenan-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(3S,4R,5R,6S)-5-[(4-methylphenyl)sulfonylamino]-3,6-bis(phenylmethoxymethyl)diselenan-4-yl]benzenesulfonamide
PubChem CID16742022
Molecular FormulaC34H38N2O6S2Se2
Molecular Weight792.74 g/mol
Exact Mass794.05
IUPAC Name4-methyl-N-[(3S,4R,5R,6S)-5-[(4-methylphenyl)sulfonylamino]-3,6-bis(phenylmethoxymethyl)diselenan-4-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2[C@@H](NS(=O)(=O)c3ccc(C)cc3)[C@@H](COCc3ccccc3)[Se][Se][C@@H]2COCc2ccccc2)cc1
InChIInChI=1S/C34H38N2O6S2Se2/c1-25-13-17-29(18-14-25)43(37,38)35-33-31(23-41-21-27-9-5-3-6-10-27)45-46-32(24-42-22-28-11-7-4-8-12-28)34(33)36-44(39,40)30-19-15-26(2)16-20-30/h3-20,31-36H,21-24H2,1-2H3/t31-,32-,33+,34+/m1/s1
InChIKeyXCBVBMULGQTLGA-WZJLIZBTSA-N
XLogP4.65
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500792.74
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(3S,4R,5R,6S)-5-[(4-methylphenyl)sulfonylamino]-3,6-bis(phenylmethoxymethyl)diselenan-4-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(3S,4R,5R,6S)-5-[(4-methylphenyl)sulfonylamino]-3,6-bis(phenylmethoxymethyl)diselenan-4-yl]benzenesulfonamide (CID 16742022) is 4-methyl-N-[(3S,4R,5R,6S)-5-[(4-methylphenyl)sulfonylamino]-3,6-bis(phenylmethoxymethyl)diselenan-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(3S,4R,5R,6S)-5-[(4-methylphenyl)sulfonylamino]-3,6-bis(phenylmethoxymethyl)diselenan-4-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(3S,4R,5R,6S)-5-[(4-methylphenyl)sulfonylamino]-3,6-bis(phenylmethoxymethyl)diselenan-4-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H]2[C@@H](NS(=O)(=O)c3ccc(C)cc3)[C@@H](COCc3ccccc3)[Se][Se][C@@H]2COCc2ccccc2)cc1.
What is the InChIKey of 4-methyl-N-[(3S,4R,5R,6S)-5-[(4-methylphenyl)sulfonylamino]-3,6-bis(phenylmethoxymethyl)diselenan-4-yl]benzenesulfonamide?
The InChIKey is XCBVBMULGQTLGA-WZJLIZBTSA-N. The full InChI is InChI=1S/C34H38N2O6S2Se2/c1-25-13-17-29(18-14-25)43(37,38)35-33-31(23-41-21-27-9-5-3-6-10-27)45-46-32(24-42-22-28-11-7-4-8-12-28)34(33)36-44(39,40)30-19-15-26(2)16-20-30/h3-20,31-36H,21-24H2,1-2H3/t31-,32-,33+,34+/m1/s1.
What are the key properties of 4-methyl-N-[(3S,4R,5R,6S)-5-[(4-methylphenyl)sulfonylamino]-3,6-bis(phenylmethoxymethyl)diselenan-4-yl]benzenesulfonamide?
4-methyl-N-[(3S,4R,5R,6S)-5-[(4-methylphenyl)sulfonylamino]-3,6-bis(phenylmethoxymethyl)diselenan-4-yl]benzenesulfonamide has a molecular weight of 792.74 g/mol, XLogP of 4.65, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(3S,4R,5R,6S)-5-[(4-methylphenyl)sulfonylamino]-3,6-bis(phenylmethoxymethyl)diselenan-4-yl]benzenesulfonamide is sourced from PubChem (CID 16742022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).