N-[(R)-[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]benzenesulfonamide

C23H25Cl2NO2S — CID 142441727

IUPACN-[(R)-[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]benzenesulfonamide
SMILESO=S(=O)(N[C@@H](c1ccccc1)[C@H]1[C@H]2C[C@@H]3C[C@](Cl)(C2)C[C@@]1(Cl)C3)c1ccccc1
InChIInChI=1S/C23H25Cl2NO2S/c24-22-12-16-11-18(14-22)20(23(25,13-16)15-22)21(17-7-3-1-4-8-17)26-29(27,28)19-9-5-2-6-10-19/h1-10,16,18,20-21,26H,11-15H2/t16-,18+,20-,21+,22+,23+/m1/s1
InChIKeyVXTBSIMOCDWHOR-MLDIIPNJSA-N
MW450.43 g/mol
LogP5.50
Rot. Bonds5

About N-[(R)-[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]benzenesulfonamide

N-[(R)-[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]benzenesulfonamide (PubChem CID 142441727) has the molecular formula C23H25Cl2NO2S and a molecular weight of 450.43 g/mol. Its IUPAC name is N-[(R)-[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(R)-[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]benzenesulfonamide
PubChem CID142441727
Molecular FormulaC23H25Cl2NO2S
Molecular Weight450.43 g/mol
Exact Mass449.10
IUPAC NameN-[(R)-[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]benzenesulfonamide
SMILESO=S(=O)(N[C@@H](c1ccccc1)[C@H]1[C@H]2C[C@@H]3C[C@](Cl)(C2)C[C@@]1(Cl)C3)c1ccccc1
InChIInChI=1S/C23H25Cl2NO2S/c24-22-12-16-11-18(14-22)20(23(25,13-16)15-22)21(17-7-3-1-4-8-17)26-29(27,28)19-9-5-2-6-10-19/h1-10,16,18,20-21,26H,11-15H2/t16-,18+,20-,21+,22+,23+/m1/s1
InChIKeyVXTBSIMOCDWHOR-MLDIIPNJSA-N
XLogP5.50
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.43
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(R)-[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]benzenesulfonamide?
The IUPAC name of N-[(R)-[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]benzenesulfonamide (CID 142441727) is N-[(R)-[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]benzenesulfonamide.
What is the SMILES notation for N-[(R)-[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]benzenesulfonamide?
The canonical SMILES for N-[(R)-[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]benzenesulfonamide is O=S(=O)(N[C@@H](c1ccccc1)[C@H]1[C@H]2C[C@@H]3C[C@](Cl)(C2)C[C@@]1(Cl)C3)c1ccccc1.
What is the InChIKey of N-[(R)-[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]benzenesulfonamide?
The InChIKey is VXTBSIMOCDWHOR-MLDIIPNJSA-N. The full InChI is InChI=1S/C23H25Cl2NO2S/c24-22-12-16-11-18(14-22)20(23(25,13-16)15-22)21(17-7-3-1-4-8-17)26-29(27,28)19-9-5-2-6-10-19/h1-10,16,18,20-21,26H,11-15H2/t16-,18+,20-,21+,22+,23+/m1/s1.
What are the key properties of N-[(R)-[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]benzenesulfonamide?
N-[(R)-[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]benzenesulfonamide has a molecular weight of 450.43 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]benzenesulfonamide is sourced from PubChem (CID 142441727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).