(1S,5R)-3-(benzenesulfonyl)-8-(4-methylphenyl)sulfonyl-2-(1-nitroethyl)-8-azabicyclo[3.2.1]octane

C22H26N2O6S2 — CID 10743281

IUPAC(1S,5R)-3-(benzenesulfonyl)-8-(4-methylphenyl)sulfonyl-2-(1-nitroethyl)-8-azabicyclo[3.2.1]octane
SMILESCc1ccc(S(=O)(=O)N2[C@@H]3CC[C@H]2C(C(C)[N+](=O)[O-])C(S(=O)(=O)c2ccccc2)C3)cc1
InChIInChI=1S/C22H26N2O6S2/c1-15-8-11-19(12-9-15)32(29,30)23-17-10-13-20(23)22(16(2)24(25)26)21(14-17)31(27,28)18-6-4-3-5-7-18/h3-9,11-12,16-17,20-22H,10,13-14H2,1-2H3/t16?,17-,20+,21?,22?/m1/s1
InChIKeyHFNKWSSEAPGSBU-QXQSJWNASA-N
MW478.59 g/mol
LogP3.04
Rot. Bonds6

About (1S,5R)-3-(benzenesulfonyl)-8-(4-methylphenyl)sulfonyl-2-(1-nitroethyl)-8-azabicyclo[3.2.1]octane

(1S,5R)-3-(benzenesulfonyl)-8-(4-methylphenyl)sulfonyl-2-(1-nitroethyl)-8-azabicyclo[3.2.1]octane (PubChem CID 10743281) has the molecular formula C22H26N2O6S2 and a molecular weight of 478.59 g/mol. Its IUPAC name is (1S,5R)-3-(benzenesulfonyl)-8-(4-methylphenyl)sulfonyl-2-(1-nitroethyl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5R)-3-(benzenesulfonyl)-8-(4-methylphenyl)sulfonyl-2-(1-nitroethyl)-8-azabicyclo[3.2.1]octane
PubChem CID10743281
Molecular FormulaC22H26N2O6S2
Molecular Weight478.59 g/mol
Exact Mass478.12
IUPAC Name(1S,5R)-3-(benzenesulfonyl)-8-(4-methylphenyl)sulfonyl-2-(1-nitroethyl)-8-azabicyclo[3.2.1]octane
SMILESCc1ccc(S(=O)(=O)N2[C@@H]3CC[C@H]2C(C(C)[N+](=O)[O-])C(S(=O)(=O)c2ccccc2)C3)cc1
InChIInChI=1S/C22H26N2O6S2/c1-15-8-11-19(12-9-15)32(29,30)23-17-10-13-20(23)22(16(2)24(25)26)21(14-17)31(27,28)18-6-4-3-5-7-18/h3-9,11-12,16-17,20-22H,10,13-14H2,1-2H3/t16?,17-,20+,21?,22?/m1/s1
InChIKeyHFNKWSSEAPGSBU-QXQSJWNASA-N
XLogP3.04
TPSA114.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonyl-1,4-thiazinane 1,1-dioxide
CID 24885255
(3S)-1-(4-methylphenyl)sulfonyl-5-nitro-3-prop-1-en-2-yl-4-thiophen-2-yl-3,6-dihydro-2H-pyridine
CID 164681374
8-[4-(4-Fluorophenyl)phenyl]sulfonyl-3-methylsulfonyl-8-azabicyclo[3.2.1]octane
CID 90591274
(1R,5S)-3-(phenylsulfonyl)-8-((4-(trifluoromethyl)phenyl)sulfonyl)-8-azabicyclo[3.2.1]octane
CID 90591631
(1R,5S)-8-((4'-fluoro-[1,1'-biphenyl]-4-yl)sulfonyl)-3-(phenylsulfonyl)-8-azabicyclo[3.2.1]octane
CID 90591662
(1R,5S)-8-((4'-fluoro-[1,1'-biphenyl]-4-yl)sulfonyl)-3-(methylthio)-8-azabicyclo[3.2.1]octane
CID 90616226
4-[4-[4-[2-(2-Methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]sulfonyl-1,4-thiazinane 1,1-dioxide
CID 56674421
5-(benzenesulfonyl)-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-propan-2-ylbenzenesulfonamide
CID 57497764
(1R,5R)-8-methyl-2-[(4-methylphenyl)sulfonylmethyl]-8-azabicyclo[3.2.1]octane
CID 69052541
8-Methyl-2-[(4-methylphenyl)sulfonylmethyl]-8-azabicyclo[3.2.1]octane
CID 69052542
5-(benzenesulfonyl)-N-[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-propan-2-ylbenzenesulfonamide
CID 141159610
4-benzyl-1-{(3S,4R)-4-[(4-ethylphenyl)sulfonyl]-1,1-dioxidotetrahydrothiophen-3-yl}piperidine
CID 17594971

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(benzenesulfonyl)-8-(4-methylphenyl)sulfonyl-2-(1-nitroethyl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1S,5R)-3-(benzenesulfonyl)-8-(4-methylphenyl)sulfonyl-2-(1-nitroethyl)-8-azabicyclo[3.2.1]octane (CID 10743281) is (1S,5R)-3-(benzenesulfonyl)-8-(4-methylphenyl)sulfonyl-2-(1-nitroethyl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5R)-3-(benzenesulfonyl)-8-(4-methylphenyl)sulfonyl-2-(1-nitroethyl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5R)-3-(benzenesulfonyl)-8-(4-methylphenyl)sulfonyl-2-(1-nitroethyl)-8-azabicyclo[3.2.1]octane is Cc1ccc(S(=O)(=O)N2[C@@H]3CC[C@H]2C(C(C)[N+](=O)[O-])C(S(=O)(=O)c2ccccc2)C3)cc1.
What is the InChIKey of (1S,5R)-3-(benzenesulfonyl)-8-(4-methylphenyl)sulfonyl-2-(1-nitroethyl)-8-azabicyclo[3.2.1]octane?
The InChIKey is HFNKWSSEAPGSBU-QXQSJWNASA-N. The full InChI is InChI=1S/C22H26N2O6S2/c1-15-8-11-19(12-9-15)32(29,30)23-17-10-13-20(23)22(16(2)24(25)26)21(14-17)31(27,28)18-6-4-3-5-7-18/h3-9,11-12,16-17,20-22H,10,13-14H2,1-2H3/t16?,17-,20+,21?,22?/m1/s1.
What are the key properties of (1S,5R)-3-(benzenesulfonyl)-8-(4-methylphenyl)sulfonyl-2-(1-nitroethyl)-8-azabicyclo[3.2.1]octane?
(1S,5R)-3-(benzenesulfonyl)-8-(4-methylphenyl)sulfonyl-2-(1-nitroethyl)-8-azabicyclo[3.2.1]octane has a molecular weight of 478.59 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(benzenesulfonyl)-8-(4-methylphenyl)sulfonyl-2-(1-nitroethyl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 10743281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).