3-(benzenesulfonyl)-8-[4-(3,4-dichlorophenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octane

C25H23Cl2NO4S2 — CID 121140192

IUPAC3-(benzenesulfonyl)-8-[4-(3,4-dichlorophenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octane
SMILESO=S(=O)(c1ccccc1)C1CC2CCC(C1)N2S(=O)(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C25H23Cl2NO4S2/c26-24-13-8-18(14-25(24)27)17-6-11-22(12-7-17)34(31,32)28-19-9-10-20(28)16-23(15-19)33(29,30)21-4-2-1-3-5-21/h1-8,11-14,19-20,23H,9-10,15-16H2
InChIKeyRKQNVUJEUUMKKP-UHFFFAOYSA-N
MW536.50 g/mol
LogP5.82
Rot. Bonds5

About 3-(benzenesulfonyl)-8-[4-(3,4-dichlorophenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octane

3-(benzenesulfonyl)-8-[4-(3,4-dichlorophenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octane (PubChem CID 121140192) has the molecular formula C25H23Cl2NO4S2 and a molecular weight of 536.50 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-8-[4-(3,4-dichlorophenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-(benzenesulfonyl)-8-[4-(3,4-dichlorophenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octane
PubChem CID121140192
Molecular FormulaC25H23Cl2NO4S2
Molecular Weight536.50 g/mol
Exact Mass535.04
IUPAC Name3-(benzenesulfonyl)-8-[4-(3,4-dichlorophenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octane
SMILESO=S(=O)(c1ccccc1)C1CC2CCC(C1)N2S(=O)(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C25H23Cl2NO4S2/c26-24-13-8-18(14-25(24)27)17-6-11-22(12-7-17)34(31,32)28-19-9-10-20(28)16-23(15-19)33(29,30)21-4-2-1-3-5-21/h1-8,11-14,19-20,23H,9-10,15-16H2
InChIKeyRKQNVUJEUUMKKP-UHFFFAOYSA-N
XLogP5.82
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.50
LogP ≤ 55.82
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
8-[4-(3,4-dichlorophenyl)phenyl]sulfonyl-3-methoxy-8-azabicyclo[3.2.1]octane
CID 122255625
(1R,5R)-3-(benzenesulfonyl)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octane
CID 98193012
(1S,5R)-3-(benzenesulfonyl)-8-methylsulfonyl-8-azabicyclo[3.2.1]octane
CID 97417329
3-(benzenesulfonyl)-8-(5-chlorothiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 90591603
(1R,5S)-3-(benzenesulfonyl)-8-(5-chloro-2-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 97415167
methyl 4-[[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]benzoate
CID 71808995
1-[3-[[(1R,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]ethanone
CID 97415165
3-(benzenesulfonyl)-8-(2,5-difluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 90591601
1-[4-(3,4-dichlorophenyl)phenyl]sulfonyl-3-(4-methoxyphenyl)sulfonylazetidine
CID 90593700
4-(benzenesulfonyl)-1-[3-(4-chlorophenyl)phenyl]sulfonylpiperidine
CID 90589542
4-(benzenesulfonyl)-1-[4-(4-fluorophenyl)phenyl]sulfonylpiperidine
CID 90589531

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-8-[4-(3,4-dichlorophenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-(benzenesulfonyl)-8-[4-(3,4-dichlorophenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octane (CID 121140192) is 3-(benzenesulfonyl)-8-[4-(3,4-dichlorophenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-(benzenesulfonyl)-8-[4-(3,4-dichlorophenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-(benzenesulfonyl)-8-[4-(3,4-dichlorophenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octane is O=S(=O)(c1ccccc1)C1CC2CCC(C1)N2S(=O)(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 3-(benzenesulfonyl)-8-[4-(3,4-dichlorophenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octane?
The InChIKey is RKQNVUJEUUMKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2NO4S2/c26-24-13-8-18(14-25(24)27)17-6-11-22(12-7-17)34(31,32)28-19-9-10-20(28)16-23(15-19)33(29,30)21-4-2-1-3-5-21/h1-8,11-14,19-20,23H,9-10,15-16H2.
What are the key properties of 3-(benzenesulfonyl)-8-[4-(3,4-dichlorophenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octane?
3-(benzenesulfonyl)-8-[4-(3,4-dichlorophenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octane has a molecular weight of 536.50 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-8-[4-(3,4-dichlorophenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 121140192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).