3-(benzenesulfonyl)-8-(4-chlorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane

C19H20ClNO4S2 — CID 90591648

IUPAC3-(benzenesulfonyl)-8-(4-chlorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane
SMILESO=S(=O)(c1ccccc1)C1CC2CCC(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClNO4S2/c20-14-6-10-18(11-7-14)27(24,25)21-15-8-9-16(21)13-19(12-15)26(22,23)17-4-2-1-3-5-17/h1-7,10-11,15-16,19H,8-9,12-13H2
InChIKeyNQIBOQJJJZMDDH-UHFFFAOYSA-N
MW425.96 g/mol
LogP3.50
Rot. Bonds4

About 3-(benzenesulfonyl)-8-(4-chlorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane

3-(benzenesulfonyl)-8-(4-chlorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane (PubChem CID 90591648) has the molecular formula C19H20ClNO4S2 and a molecular weight of 425.96 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-8-(4-chlorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-(benzenesulfonyl)-8-(4-chlorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane
PubChem CID90591648
Molecular FormulaC19H20ClNO4S2
Molecular Weight425.96 g/mol
Exact Mass425.05
IUPAC Name3-(benzenesulfonyl)-8-(4-chlorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane
SMILESO=S(=O)(c1ccccc1)C1CC2CCC(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClNO4S2/c20-14-6-10-18(11-7-14)27(24,25)21-15-8-9-16(21)13-19(12-15)26(22,23)17-4-2-1-3-5-17/h1-7,10-11,15-16,19H,8-9,12-13H2
InChIKeyNQIBOQJJJZMDDH-UHFFFAOYSA-N
XLogP3.50
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.96
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(benzenesulfonyl)-8-[4-(3,4-dichlorophenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octane
CID 121140192
(1R,5S)-3-(benzenesulfonyl)-8-(5-chloro-2-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 97415167
(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
1-(benzenesulfonyl)-3-(4-chlorophenyl)sulfonylazetidine
CID 90595145
3-(benzenesulfonyl)-8-(2,5-difluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 90591601
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
(1R,5S)-3-(benzenesulfonyl)-8-(5-ethylthiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 97415162
1,3-bis[(4-chlorophenyl)sulfonyl]pyrrolidine
CID 90587928
[(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3,4-difluorophenyl)methanone
CID 97415140

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-8-(4-chlorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-(benzenesulfonyl)-8-(4-chlorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane (CID 90591648) is 3-(benzenesulfonyl)-8-(4-chlorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-(benzenesulfonyl)-8-(4-chlorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-(benzenesulfonyl)-8-(4-chlorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane is O=S(=O)(c1ccccc1)C1CC2CCC(C1)N2S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-(benzenesulfonyl)-8-(4-chlorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane?
The InChIKey is NQIBOQJJJZMDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO4S2/c20-14-6-10-18(11-7-14)27(24,25)21-15-8-9-16(21)13-19(12-15)26(22,23)17-4-2-1-3-5-17/h1-7,10-11,15-16,19H,8-9,12-13H2.
What are the key properties of 3-(benzenesulfonyl)-8-(4-chlorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane?
3-(benzenesulfonyl)-8-(4-chlorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane has a molecular weight of 425.96 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-8-(4-chlorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 90591648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).