(1S,4S,5S)-2-(4-methylphenyl)sulfonyl-5-naphthalen-1-yl-2-aza-5-phosphabicyclo[2.2.1]heptane

C22H22NO2PS — CID 117064678

IUPAC(1S,4S,5S)-2-(4-methylphenyl)sulfonyl-5-naphthalen-1-yl-2-aza-5-phosphabicyclo[2.2.1]heptane
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H]2C[P@]3c2cccc3ccccc23)cc1
InChIInChI=1S/C22H22NO2PS/c1-16-9-11-20(12-10-16)27(24,25)23-14-19-13-18(23)15-26(19)22-8-4-6-17-5-2-3-7-21(17)22/h2-12,18-19H,13-15H2,1H3/t18-,19-,26-/m0/s1
InChIKeyRGHUOMJULXTHPX-DGUDUIIESA-N
MW395.46 g/mol
LogP4.10
Rot. Bonds3

About (1S,4S,5S)-2-(4-methylphenyl)sulfonyl-5-naphthalen-1-yl-2-aza-5-phosphabicyclo[2.2.1]heptane

(1S,4S,5S)-2-(4-methylphenyl)sulfonyl-5-naphthalen-1-yl-2-aza-5-phosphabicyclo[2.2.1]heptane (PubChem CID 117064678) has the molecular formula C22H22NO2PS and a molecular weight of 395.46 g/mol. Its IUPAC name is (1S,4S,5S)-2-(4-methylphenyl)sulfonyl-5-naphthalen-1-yl-2-aza-5-phosphabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S,5S)-2-(4-methylphenyl)sulfonyl-5-naphthalen-1-yl-2-aza-5-phosphabicyclo[2.2.1]heptane
PubChem CID117064678
Molecular FormulaC22H22NO2PS
Molecular Weight395.46 g/mol
Exact Mass395.11
IUPAC Name(1S,4S,5S)-2-(4-methylphenyl)sulfonyl-5-naphthalen-1-yl-2-aza-5-phosphabicyclo[2.2.1]heptane
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H]2C[P@]3c2cccc3ccccc23)cc1
InChIInChI=1S/C22H22NO2PS/c1-16-9-11-20(12-10-16)27(24,25)23-14-19-13-18(23)15-26(19)22-8-4-6-17-5-2-3-7-21(17)22/h2-12,18-19H,13-15H2,1H3/t18-,19-,26-/m0/s1
InChIKeyRGHUOMJULXTHPX-DGUDUIIESA-N
XLogP4.10
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylphenyl)sulfonyl-5-phenyl-4,5-dihydro-1H-benzo[g][3]benzazepin-2-one
CID 155907204
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CID 137465688
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
6,7-dimethylidene-3-(4-methylphenyl)sulfonyl-1-naphthalen-1-yl-3-azabicyclo[3.1.1]heptane
CID 101471695
[2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]methanol
CID 72743565
(2S,4aR,7S,8aS)-7-(4-chlorophenyl)-1,6-bis-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
CID 46904377
(2S)-2-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 71663240
2-[(1S,4S)-5-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanamine
CID 24787188
2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane
CID 13108226
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
(2S,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,5-bis(2-methylpropyl)piperazine
CID 162409644

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S)-2-(4-methylphenyl)sulfonyl-5-naphthalen-1-yl-2-aza-5-phosphabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S,5S)-2-(4-methylphenyl)sulfonyl-5-naphthalen-1-yl-2-aza-5-phosphabicyclo[2.2.1]heptane (CID 117064678) is (1S,4S,5S)-2-(4-methylphenyl)sulfonyl-5-naphthalen-1-yl-2-aza-5-phosphabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S,5S)-2-(4-methylphenyl)sulfonyl-5-naphthalen-1-yl-2-aza-5-phosphabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S,5S)-2-(4-methylphenyl)sulfonyl-5-naphthalen-1-yl-2-aza-5-phosphabicyclo[2.2.1]heptane is Cc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H]2C[P@]3c2cccc3ccccc23)cc1.
What is the InChIKey of (1S,4S,5S)-2-(4-methylphenyl)sulfonyl-5-naphthalen-1-yl-2-aza-5-phosphabicyclo[2.2.1]heptane?
The InChIKey is RGHUOMJULXTHPX-DGUDUIIESA-N. The full InChI is InChI=1S/C22H22NO2PS/c1-16-9-11-20(12-10-16)27(24,25)23-14-19-13-18(23)15-26(19)22-8-4-6-17-5-2-3-7-21(17)22/h2-12,18-19H,13-15H2,1H3/t18-,19-,26-/m0/s1.
What are the key properties of (1S,4S,5S)-2-(4-methylphenyl)sulfonyl-5-naphthalen-1-yl-2-aza-5-phosphabicyclo[2.2.1]heptane?
(1S,4S,5S)-2-(4-methylphenyl)sulfonyl-5-naphthalen-1-yl-2-aza-5-phosphabicyclo[2.2.1]heptane has a molecular weight of 395.46 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S)-2-(4-methylphenyl)sulfonyl-5-naphthalen-1-yl-2-aza-5-phosphabicyclo[2.2.1]heptane is sourced from PubChem (CID 117064678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).