(2-sulfanylidene-1-pyridinyl) (1R,2S,4S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylate

C19H20N2O4S2 — CID 23650914

IUPAC(2-sulfanylidene-1-pyridinyl) (1R,2S,4S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2[C@H]3CC[C@@H]2[C@@H](C(=O)On2ccccc2=S)C3)cc1
InChIInChI=1S/C19H20N2O4S2/c1-13-5-8-15(9-6-13)27(23,24)21-14-7-10-17(21)16(12-14)19(22)25-20-11-3-2-4-18(20)26/h2-6,8-9,11,14,16-17H,7,10,12H2,1H3/t14-,16-,17+/m0/s1
InChIKeyJXLVTSZRVMIQOB-BHYGNILZSA-N
MW404.51 g/mol
LogP2.72
Rot. Bonds4

About (2-sulfanylidene-1-pyridinyl) (1R,2S,4S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylate

(2-sulfanylidene-1-pyridinyl) (1R,2S,4S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 23650914) has the molecular formula C19H20N2O4S2 and a molecular weight of 404.51 g/mol. Its IUPAC name is (2-sulfanylidene-1-pyridinyl) (1R,2S,4S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(2-sulfanylidene-1-pyridinyl) (1R,2S,4S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID23650914
Molecular FormulaC19H20N2O4S2
Molecular Weight404.51 g/mol
Exact Mass404.09
IUPAC Name(2-sulfanylidene-1-pyridinyl) (1R,2S,4S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2[C@H]3CC[C@@H]2[C@@H](C(=O)On2ccccc2=S)C3)cc1
InChIInChI=1S/C19H20N2O4S2/c1-13-5-8-15(9-6-13)27(23,24)21-14-7-10-17(21)16(12-14)19(22)25-20-11-3-2-4-18(20)26/h2-6,8-9,11,14,16-17H,7,10,12H2,1H3/t14-,16-,17+/m0/s1
InChIKeyJXLVTSZRVMIQOB-BHYGNILZSA-N
XLogP2.72
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,4S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 23650612
methyl (1S,2S,5R)-9-(4-methylphenyl)sulfonyl-9-azabicyclo[3.3.1]nonane-2-carboxylate
CID 100922074
7-[4-(methoxymethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072483
7-(4-pentoxyphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072282
7-(3-bromo-5-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072520
7-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072240
7-[4-(diethylcarbamoyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072273
7-(2-methylsulfanylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072521
7-[3-methyl-4-(trifluoromethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072661
7-[(4-methylphenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072666
7-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072437
7-(3-ethoxycarbonylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072243

Frequently Asked Questions

What is the IUPAC name of (2-sulfanylidene-1-pyridinyl) (1R,2S,4S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (2-sulfanylidene-1-pyridinyl) (1R,2S,4S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylate (CID 23650914) is (2-sulfanylidene-1-pyridinyl) (1R,2S,4S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (2-sulfanylidene-1-pyridinyl) (1R,2S,4S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (2-sulfanylidene-1-pyridinyl) (1R,2S,4S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylate is Cc1ccc(S(=O)(=O)N2[C@H]3CC[C@@H]2[C@@H](C(=O)On2ccccc2=S)C3)cc1.
What is the InChIKey of (2-sulfanylidene-1-pyridinyl) (1R,2S,4S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is JXLVTSZRVMIQOB-BHYGNILZSA-N. The full InChI is InChI=1S/C19H20N2O4S2/c1-13-5-8-15(9-6-13)27(23,24)21-14-7-10-17(21)16(12-14)19(22)25-20-11-3-2-4-18(20)26/h2-6,8-9,11,14,16-17H,7,10,12H2,1H3/t14-,16-,17+/m0/s1.
What are the key properties of (2-sulfanylidene-1-pyridinyl) (1R,2S,4S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylate?
(2-sulfanylidene-1-pyridinyl) (1R,2S,4S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 404.51 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-sulfanylidene-1-pyridinyl) (1R,2S,4S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 23650914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).