4-methoxy-3-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzenesulfonamide

C16H21N3O5S — CID 70757896

IUPAC4-methoxy-3-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzenesulfonamide
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C)C2=O
InChIInChI=1S/C16H21N3O5S/c1-18-11-4-3-10(15(18)20)8-19(9-11)16(21)13-7-12(25(17,22)23)5-6-14(13)24-2/h5-7,10-11H,3-4,8-9H2,1-2H3,(H2,17,22,23)/t10-,11+/m0/s1
InChIKeyMULRVEPSWHJSIC-WDEREUQCSA-N
MW367.43 g/mol
LogP0.04
Rot. Bonds3

About 4-methoxy-3-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzenesulfonamide

4-methoxy-3-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzenesulfonamide (PubChem CID 70757896) has the molecular formula C16H21N3O5S and a molecular weight of 367.43 g/mol. Its IUPAC name is 4-methoxy-3-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-3-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzenesulfonamide
PubChem CID70757896
Molecular FormulaC16H21N3O5S
Molecular Weight367.43 g/mol
Exact Mass367.12
IUPAC Name4-methoxy-3-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzenesulfonamide
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C)C2=O
InChIInChI=1S/C16H21N3O5S/c1-18-11-4-3-10(15(18)20)8-19(9-11)16(21)13-7-12(25(17,22)23)5-6-14(13)24-2/h5-7,10-11H,3-4,8-9H2,1-2H3,(H2,17,22,23)/t10-,11+/m0/s1
InChIKeyMULRVEPSWHJSIC-WDEREUQCSA-N
XLogP0.04
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,5S)-6-methyl-3-(2,3,4-trimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133131521
4-methoxy-3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzenesulfonamide;hydrochloride
CID 120994866
3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-4-methoxybenzenesulfonamide
CID 120747556
4-methoxy-3-(3-methylpiperazine-1-carbonyl)benzenesulfonamide;hydrochloride
CID 119576893
3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-4-methoxybenzenesulfonamide
CID 120816046
(1S,5R)-6-(cyclopropylmethyl)-3-(2,5-dimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70720042
4-methoxy-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]benzenesulfonamide
CID 55431976
(1R,5S)-6-methyl-3-(2-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133122074
(1R,5S)-3-(anthracene-9-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133114622
2-[4-(2-methoxy-5-sulfamoylbenzoyl)morpholin-2-yl]acetic acid
CID 119247934
N-(cyclobutylmethyl)-2-methoxy-N-methyl-5-sulfamoylbenzamide
CID 63933053
2-methoxy-5-sulfamoylbenzamide;hydrochloride
CID 22748858

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-3-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzenesulfonamide (CID 70757896) is 4-methoxy-3-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-3-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-3-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzenesulfonamide is COc1ccc(S(N)(=O)=O)cc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C)C2=O.
What is the InChIKey of 4-methoxy-3-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzenesulfonamide?
The InChIKey is MULRVEPSWHJSIC-WDEREUQCSA-N. The full InChI is InChI=1S/C16H21N3O5S/c1-18-11-4-3-10(15(18)20)8-19(9-11)16(21)13-7-12(25(17,22)23)5-6-14(13)24-2/h5-7,10-11H,3-4,8-9H2,1-2H3,(H2,17,22,23)/t10-,11+/m0/s1.
What are the key properties of 4-methoxy-3-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzenesulfonamide?
4-methoxy-3-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzenesulfonamide has a molecular weight of 367.43 g/mol, XLogP of 0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzenesulfonamide is sourced from PubChem (CID 70757896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).