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

C20H22ClNO4S2 — CID 97415167

IUPAC(1R,5S)-3-(benzenesulfonyl)-8-(5-chloro-2-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octane
SMILESCc1ccc(Cl)cc1S(=O)(=O)N1[C@@H]2CC[C@H]1CC(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C20H22ClNO4S2/c1-14-7-8-15(21)11-20(14)28(25,26)22-16-9-10-17(22)13-19(12-16)27(23,24)18-5-3-2-4-6-18/h2-8,11,16-17,19H,9-10,12-13H2,1H3/t16-,17+,19?
InChIKeyVYRRBIDODFDMHZ-JJTKIYQPSA-N
MW439.99 g/mol
LogP3.81
Rot. Bonds4

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

(1R,5S)-3-(benzenesulfonyl)-8-(5-chloro-2-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octane (PubChem CID 97415167) has the molecular formula C20H22ClNO4S2 and a molecular weight of 439.99 g/mol. Its IUPAC name is (1R,5S)-3-(benzenesulfonyl)-8-(5-chloro-2-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-3-(benzenesulfonyl)-8-(5-chloro-2-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octane
PubChem CID97415167
Molecular FormulaC20H22ClNO4S2
Molecular Weight439.99 g/mol
Exact Mass439.07
IUPAC Name(1R,5S)-3-(benzenesulfonyl)-8-(5-chloro-2-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octane
SMILESCc1ccc(Cl)cc1S(=O)(=O)N1[C@@H]2CC[C@H]1CC(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C20H22ClNO4S2/c1-14-7-8-15(21)11-20(14)28(25,26)22-16-9-10-17(22)13-19(12-16)27(23,24)18-5-3-2-4-6-18/h2-8,11,16-17,19H,9-10,12-13H2,1H3/t16-,17+,19?
InChIKeyVYRRBIDODFDMHZ-JJTKIYQPSA-N
XLogP3.81
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.99
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(benzenesulfonyl)-8-(4-chlorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 90591648
3-(benzenesulfonyl)-8-(2,5-difluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 90591601
(1S,5R)-3-(benzenesulfonyl)-8-methylsulfonyl-8-azabicyclo[3.2.1]octane
CID 97417329
(1R,5R)-3-(benzenesulfonyl)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octane
CID 98193012
3-(benzenesulfonyl)-8-[4-(3,4-dichlorophenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octane
CID 121140192
3-(benzenesulfonyl)-8-(5-chlorothiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 90591603
1-[3-[[(1R,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]ethanone
CID 97415165
8-(5-chloro-2-methylphenyl)sulfonyl-3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octane
CID 121186250
1-(5-chloro-2-methylphenyl)sulfonyl-4-(4-fluorophenyl)sulfonylpiperidine
CID 71808843
1-(5-chloro-2-methylphenyl)sulfonyl-3-(4-methoxyphenyl)sulfonylazetidine
CID 90593644
4-(benzenesulfonyl)-1-(3-chloro-4-methylphenyl)sulfonylpiperidine
CID 90589474
methyl 4-[[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]benzoate
CID 71808995

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(benzenesulfonyl)-8-(5-chloro-2-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-3-(benzenesulfonyl)-8-(5-chloro-2-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octane (CID 97415167) is (1R,5S)-3-(benzenesulfonyl)-8-(5-chloro-2-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-3-(benzenesulfonyl)-8-(5-chloro-2-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-3-(benzenesulfonyl)-8-(5-chloro-2-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octane is Cc1ccc(Cl)cc1S(=O)(=O)N1[C@@H]2CC[C@H]1CC(S(=O)(=O)c1ccccc1)C2.
What is the InChIKey of (1R,5S)-3-(benzenesulfonyl)-8-(5-chloro-2-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octane?
The InChIKey is VYRRBIDODFDMHZ-JJTKIYQPSA-N. The full InChI is InChI=1S/C20H22ClNO4S2/c1-14-7-8-15(21)11-20(14)28(25,26)22-16-9-10-17(22)13-19(12-16)27(23,24)18-5-3-2-4-6-18/h2-8,11,16-17,19H,9-10,12-13H2,1H3/t16-,17+,19?.
What are the key properties of (1R,5S)-3-(benzenesulfonyl)-8-(5-chloro-2-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octane?
(1R,5S)-3-(benzenesulfonyl)-8-(5-chloro-2-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octane has a molecular weight of 439.99 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-(benzenesulfonyl)-8-(5-chloro-2-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 97415167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).