3-methyl-N-[4-(3-methylsulfonyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzenesulfonamide

C22H26N2O5S2 — CID 90590913

IUPAC3-methyl-N-[4-(3-methylsulfonyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzenesulfonamide
SMILESCc1cccc(S(=O)(=O)Nc2ccc(C(=O)N3C4CCC3CC(S(C)(=O)=O)C4)cc2)c1
InChIInChI=1S/C22H26N2O5S2/c1-15-4-3-5-20(12-15)31(28,29)23-17-8-6-16(7-9-17)22(25)24-18-10-11-19(24)14-21(13-18)30(2,26)27/h3-9,12,18-19,21,23H,10-11,13-14H2,1-2H3
InChIKeyQPNLIKAZFXBYLZ-UHFFFAOYSA-N
MW462.59 g/mol
LogP2.98
Rot. Bonds5

About 3-methyl-N-[4-(3-methylsulfonyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzenesulfonamide

3-methyl-N-[4-(3-methylsulfonyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzenesulfonamide (PubChem CID 90590913) has the molecular formula C22H26N2O5S2 and a molecular weight of 462.59 g/mol. Its IUPAC name is 3-methyl-N-[4-(3-methylsulfonyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-methyl-N-[4-(3-methylsulfonyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzenesulfonamide
PubChem CID90590913
Molecular FormulaC22H26N2O5S2
Molecular Weight462.59 g/mol
Exact Mass462.13
IUPAC Name3-methyl-N-[4-(3-methylsulfonyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzenesulfonamide
SMILESCc1cccc(S(=O)(=O)Nc2ccc(C(=O)N3C4CCC3CC(S(C)(=O)=O)C4)cc2)c1
InChIInChI=1S/C22H26N2O5S2/c1-15-4-3-5-20(12-15)31(28,29)23-17-8-6-16(7-9-17)22(25)24-18-10-11-19(24)14-21(13-18)30(2,26)27/h3-9,12,18-19,21,23H,10-11,13-14H2,1-2H3
InChIKeyQPNLIKAZFXBYLZ-UHFFFAOYSA-N
XLogP2.98
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-N-[4-(3-methylsulfanyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzenesulfonamide
CID 90615928
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methylphenyl)methanone
CID 90591538
1-[1-[4-[(3-methylphenyl)sulfonylamino]benzoyl]azetidin-3-yl]piperidine-4-carboxamide
CID 121153895
[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 129373863
(3-methoxyphenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 90590806
3-methyl-N-[4-[3-(4-phenyltriazol-1-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
CID 121149959
(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 90590885
4-[(3-methylphenyl)sulfonylamino]benzenesulfonic acid
CID 21052319
(2,6-difluorophenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 90591045
(2,6-difluorophenyl)-[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 129373883
4-[(3-methylphenyl)sulfonylamino]-N-[(1-phenylpyrrolidin-2-yl)methyl]benzamide
CID 90619813
N-[4-(3-methoxypyrrolidin-1-yl)phenyl]-4-[(3-methylphenyl)sulfonylamino]benzamide
CID 90595351

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-(3-methylsulfonyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzenesulfonamide?
The IUPAC name of 3-methyl-N-[4-(3-methylsulfonyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzenesulfonamide (CID 90590913) is 3-methyl-N-[4-(3-methylsulfonyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3-methyl-N-[4-(3-methylsulfonyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzenesulfonamide?
The canonical SMILES for 3-methyl-N-[4-(3-methylsulfonyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzenesulfonamide is Cc1cccc(S(=O)(=O)Nc2ccc(C(=O)N3C4CCC3CC(S(C)(=O)=O)C4)cc2)c1.
What is the InChIKey of 3-methyl-N-[4-(3-methylsulfonyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzenesulfonamide?
The InChIKey is QPNLIKAZFXBYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S2/c1-15-4-3-5-20(12-15)31(28,29)23-17-8-6-16(7-9-17)22(25)24-18-10-11-19(24)14-21(13-18)30(2,26)27/h3-9,12,18-19,21,23H,10-11,13-14H2,1-2H3.
What are the key properties of 3-methyl-N-[4-(3-methylsulfonyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzenesulfonamide?
3-methyl-N-[4-(3-methylsulfonyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzenesulfonamide has a molecular weight of 462.59 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-(3-methylsulfonyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 90590913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).