N,N-dimethyl-2-[(1S,5R)-3-(3-methylphenyl)sulfonyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

C18H25N3O4S — CID 72884923

IUPACN,N-dimethyl-2-[(1S,5R)-3-(3-methylphenyl)sulfonyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
SMILESCc1cccc(S(=O)(=O)N2C[C@@H]3CC[C@H](C2)N(CC(=O)N(C)C)C3=O)c1
InChIInChI=1S/C18H25N3O4S/c1-13-5-4-6-16(9-13)26(24,25)20-10-14-7-8-15(11-20)21(18(14)23)12-17(22)19(2)3/h4-6,9,14-15H,7-8,10-12H2,1-3H3/t14-,15+/m0/s1
InChIKeyPSSWJPZNHJAXCA-LSDHHAIUSA-N
MW379.48 g/mol
LogP0.69
Rot. Bonds4

About N,N-dimethyl-2-[(1S,5R)-3-(3-methylphenyl)sulfonyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

N,N-dimethyl-2-[(1S,5R)-3-(3-methylphenyl)sulfonyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide (PubChem CID 72884923) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is N,N-dimethyl-2-[(1S,5R)-3-(3-methylphenyl)sulfonyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[(1S,5R)-3-(3-methylphenyl)sulfonyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
PubChem CID72884923
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC NameN,N-dimethyl-2-[(1S,5R)-3-(3-methylphenyl)sulfonyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
SMILESCc1cccc(S(=O)(=O)N2C[C@@H]3CC[C@H](C2)N(CC(=O)N(C)C)C3=O)c1
InChIInChI=1S/C18H25N3O4S/c1-13-5-4-6-16(9-13)26(24,25)20-10-14-7-8-15(11-20)21(18(14)23)12-17(22)19(2)3/h4-6,9,14-15H,7-8,10-12H2,1-3H3/t14-,15+/m0/s1
InChIKeyPSSWJPZNHJAXCA-LSDHHAIUSA-N
XLogP0.69
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4aS,7aR)-6-(3-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide
CID 124810278
2-[(1S,5R)-3-(3-fluoro-4-methylbenzoyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
CID 70733295
2-[(1S,5R)-3-[3-(4-fluorophenoxy)propyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
CID 72905561
2-[1-(3-methylphenyl)sulfonylazetidin-3-yl]acetic acid
CID 64618229
2-[(1S,5R)-3-(4,6-dimethoxypyrimidin-2-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
CID 70783249
lithium;fluoro 1-(3-methylphenyl)sulfonylazetidine-3-carboxylate;hydride
CID 175429847
[1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62370440
(3R)-1-(3-methylphenyl)sulfonylpyrrolidin-3-ol
CID 66291650
ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 3816303
N-benzyl-N-methyl-1-(3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 113004164
(3S,5S)-3,5-dimethyl-1-(3-methylphenyl)sulfonylpiperazine
CID 42325544
1,2,6-trimethyl-4-(3-methylphenyl)sulfonylpiperazine
CID 110662414

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[(1S,5R)-3-(3-methylphenyl)sulfonyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide?
The IUPAC name of N,N-dimethyl-2-[(1S,5R)-3-(3-methylphenyl)sulfonyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide (CID 72884923) is N,N-dimethyl-2-[(1S,5R)-3-(3-methylphenyl)sulfonyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[(1S,5R)-3-(3-methylphenyl)sulfonyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide?
The canonical SMILES for N,N-dimethyl-2-[(1S,5R)-3-(3-methylphenyl)sulfonyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide is Cc1cccc(S(=O)(=O)N2C[C@@H]3CC[C@H](C2)N(CC(=O)N(C)C)C3=O)c1.
What is the InChIKey of N,N-dimethyl-2-[(1S,5R)-3-(3-methylphenyl)sulfonyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide?
The InChIKey is PSSWJPZNHJAXCA-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H25N3O4S/c1-13-5-4-6-16(9-13)26(24,25)20-10-14-7-8-15(11-20)21(18(14)23)12-17(22)19(2)3/h4-6,9,14-15H,7-8,10-12H2,1-3H3/t14-,15+/m0/s1.
What are the key properties of N,N-dimethyl-2-[(1S,5R)-3-(3-methylphenyl)sulfonyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide?
N,N-dimethyl-2-[(1S,5R)-3-(3-methylphenyl)sulfonyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide has a molecular weight of 379.48 g/mol, XLogP of 0.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[(1S,5R)-3-(3-methylphenyl)sulfonyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide is sourced from PubChem (CID 72884923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).