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

C22H26N2O3S2 — CID 90615928

IUPAC3-methyl-N-[4-(3-methylsulfanyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzenesulfonamide
SMILESCSC1CC2CCC(C1)N2C(=O)c1ccc(NS(=O)(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C22H26N2O3S2/c1-15-4-3-5-21(12-15)29(26,27)23-17-8-6-16(7-9-17)22(25)24-18-10-11-19(24)14-20(13-18)28-2/h3-9,12,18-20,23H,10-11,13-14H2,1-2H3
InChIKeyDHUUFPXNCVMTQM-UHFFFAOYSA-N
MW430.60 g/mol
LogP4.29
Rot. Bonds5

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

3-methyl-N-[4-(3-methylsulfanyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzenesulfonamide (PubChem CID 90615928) has the molecular formula C22H26N2O3S2 and a molecular weight of 430.60 g/mol. Its IUPAC name is 3-methyl-N-[4-(3-methylsulfanyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-methyl-N-[4-(3-methylsulfanyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzenesulfonamide
PubChem CID90615928
Molecular FormulaC22H26N2O3S2
Molecular Weight430.60 g/mol
Exact Mass430.14
IUPAC Name3-methyl-N-[4-(3-methylsulfanyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzenesulfonamide
SMILESCSC1CC2CCC(C1)N2C(=O)c1ccc(NS(=O)(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C22H26N2O3S2/c1-15-4-3-5-21(12-15)29(26,27)23-17-8-6-16(7-9-17)22(25)24-18-10-11-19(24)14-20(13-18)28-2/h3-9,12,18-20,23H,10-11,13-14H2,1-2H3
InChIKeyDHUUFPXNCVMTQM-UHFFFAOYSA-N
XLogP4.29
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.60
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-methyl-N-[4-(3-methylsulfanyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzenesulfonamide with MolForge

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Related Compounds

3-methyl-N-[4-(3-methylsulfonyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzenesulfonamide
CID 90590913
1-[1-[4-[(3-methylphenyl)sulfonylamino]benzoyl]azetidin-3-yl]piperidine-4-carboxamide
CID 121153895
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methylphenyl)methanone
CID 90591538
4-[(3-methylphenyl)sulfonylamino]benzenesulfonic acid
CID 21052319
4-[(3-methylphenyl)sulfonylamino]-N-[(1-phenylpyrrolidin-2-yl)methyl]benzamide
CID 90619813
3-methyl-N-[4-[3-(4-phenyltriazol-1-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
CID 121149959
N-[4-(3-methoxypyrrolidin-1-yl)phenyl]-4-[(3-methylphenyl)sulfonylamino]benzamide
CID 90595351
N-(4-chlorophenyl)-3-methylbenzenesulfonamide
CID 805135
N-[4-(4-hydroxyphenyl)phenyl]-3-methylbenzenesulfonamide
CID 53324532
3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-N-(4-methylphenyl)benzenesulfonamide
CID 25390858
N-[1-(3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclohexyl]-3-methylbenzenesulfonamide
CID 122255300
3-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-N-(4-methylphenyl)benzenesulfonamide
CID 55956075

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-(3-methylsulfanyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzenesulfonamide?
The IUPAC name of 3-methyl-N-[4-(3-methylsulfanyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzenesulfonamide (CID 90615928) is 3-methyl-N-[4-(3-methylsulfanyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3-methyl-N-[4-(3-methylsulfanyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzenesulfonamide?
The canonical SMILES for 3-methyl-N-[4-(3-methylsulfanyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzenesulfonamide is CSC1CC2CCC(C1)N2C(=O)c1ccc(NS(=O)(=O)c2cccc(C)c2)cc1.
What is the InChIKey of 3-methyl-N-[4-(3-methylsulfanyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzenesulfonamide?
The InChIKey is DHUUFPXNCVMTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S2/c1-15-4-3-5-21(12-15)29(26,27)23-17-8-6-16(7-9-17)22(25)24-18-10-11-19(24)14-20(13-18)28-2/h3-9,12,18-20,23H,10-11,13-14H2,1-2H3.
What are the key properties of 3-methyl-N-[4-(3-methylsulfanyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzenesulfonamide?
3-methyl-N-[4-(3-methylsulfanyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzenesulfonamide has a molecular weight of 430.60 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-(3-methylsulfanyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 90615928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).