N-[4-[(1R,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl]-N-methylsulfonylmethanesulfonamide

C22H27N3O5S2 — CID 11134584

IUPACN-[4-[(1R,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl]-N-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)N(c1ccc(C(=O)N2[C@@H]3CC[C@H]2CN(Cc2ccccc2)C3)cc1)S(C)(=O)=O
InChIInChI=1S/C22H27N3O5S2/c1-31(27,28)25(32(2,29)30)19-10-8-18(9-11-19)22(26)24-20-12-13-21(24)16-23(15-20)14-17-6-4-3-5-7-17/h3-11,20-21H,12-16H2,1-2H3/t20-,21+
InChIKeyRVZORXHFQQNQKS-OYRHEFFESA-N
MW477.61 g/mol
LogP1.90
Rot. Bonds6

About N-[4-[(1R,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl]-N-methylsulfonylmethanesulfonamide

N-[4-[(1R,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl]-N-methylsulfonylmethanesulfonamide (PubChem CID 11134584) has the molecular formula C22H27N3O5S2 and a molecular weight of 477.61 g/mol. Its IUPAC name is N-[4-[(1R,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl]-N-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-[(1R,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl]-N-methylsulfonylmethanesulfonamide
PubChem CID11134584
Molecular FormulaC22H27N3O5S2
Molecular Weight477.61 g/mol
Exact Mass477.14
IUPAC NameN-[4-[(1R,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl]-N-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)N(c1ccc(C(=O)N2[C@@H]3CC[C@H]2CN(Cc2ccccc2)C3)cc1)S(C)(=O)=O
InChIInChI=1S/C22H27N3O5S2/c1-31(27,28)25(32(2,29)30)19-10-8-18(9-11-19)22(26)24-20-12-13-21(24)16-23(15-20)14-17-6-4-3-5-7-17/h3-11,20-21H,12-16H2,1-2H3/t20-,21+
InChIKeyRVZORXHFQQNQKS-OYRHEFFESA-N
XLogP1.90
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-(4-propan-2-yloxyphenyl)methanone
CID 98193938
[(1R,5S)-7-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-[4-(2-methylpropyl)phenyl]methanone
CID 171678486
(2S)-1-[(1R,5R)-3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-phenylbutan-1-one
CID 98193939
3-benzyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;dihydrochloride
CID 50896418
3-benzyl-8-(4-methylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane
CID 74600347
(3aR,6aR)-2-benzyl-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 129355444
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
1-[4-[(3R,4S)-1-benzyl-4-hydroxypyrrolidin-3-yl]phenyl]ethanone
CID 134951863
(1R,5S)-6-benzyl-3-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 133127610
N-(1-benzylazetidin-3-yl)-N-methylacetamide
CID 141369183
N-benzyl-N-[4-(4-ethylpiperazine-1-carbonyl)phenyl]methanesulfonamide
CID 21372396
N-benzyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]methanesulfonamide
CID 23770767

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl]-N-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[4-[(1R,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl]-N-methylsulfonylmethanesulfonamide (CID 11134584) is N-[4-[(1R,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl]-N-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[4-[(1R,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl]-N-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[4-[(1R,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl]-N-methylsulfonylmethanesulfonamide is CS(=O)(=O)N(c1ccc(C(=O)N2[C@@H]3CC[C@H]2CN(Cc2ccccc2)C3)cc1)S(C)(=O)=O.
What is the InChIKey of N-[4-[(1R,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl]-N-methylsulfonylmethanesulfonamide?
The InChIKey is RVZORXHFQQNQKS-OYRHEFFESA-N. The full InChI is InChI=1S/C22H27N3O5S2/c1-31(27,28)25(32(2,29)30)19-10-8-18(9-11-19)22(26)24-20-12-13-21(24)16-23(15-20)14-17-6-4-3-5-7-17/h3-11,20-21H,12-16H2,1-2H3/t20-,21+.
What are the key properties of N-[4-[(1R,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl]-N-methylsulfonylmethanesulfonamide?
N-[4-[(1R,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl]-N-methylsulfonylmethanesulfonamide has a molecular weight of 477.61 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl]-N-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 11134584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).