N'-methylsulfonyl-2-oxo-4-phenylmethoxy-1,4-diazabicyclo[3.3.1]nonane-8-carbohydrazide

C16H22N4O5S — CID 123849551

IUPACN'-methylsulfonyl-2-oxo-4-phenylmethoxy-1,4-diazabicyclo[3.3.1]nonane-8-carbohydrazide
SMILESCS(=O)(=O)NNC(=O)C1CCC2CN1C(=O)CN2OCc1ccccc1
InChIInChI=1S/C16H22N4O5S/c1-26(23,24)18-17-16(22)14-8-7-13-9-19(14)15(21)10-20(13)25-11-12-5-3-2-4-6-12/h2-6,13-14,18H,7-11H2,1H3,(H,17,22)
InChIKeyLTARIYHJWNYNRR-UHFFFAOYSA-N
MW382.44 g/mol
LogP-0.63
Rot. Bonds6

About N'-methylsulfonyl-2-oxo-4-phenylmethoxy-1,4-diazabicyclo[3.3.1]nonane-8-carbohydrazide

N'-methylsulfonyl-2-oxo-4-phenylmethoxy-1,4-diazabicyclo[3.3.1]nonane-8-carbohydrazide (PubChem CID 123849551) has the molecular formula C16H22N4O5S and a molecular weight of 382.44 g/mol. Its IUPAC name is N'-methylsulfonyl-2-oxo-4-phenylmethoxy-1,4-diazabicyclo[3.3.1]nonane-8-carbohydrazide.

Molecular Properties

Compound NameN'-methylsulfonyl-2-oxo-4-phenylmethoxy-1,4-diazabicyclo[3.3.1]nonane-8-carbohydrazide
PubChem CID123849551
Molecular FormulaC16H22N4O5S
Molecular Weight382.44 g/mol
Exact Mass382.13
IUPAC NameN'-methylsulfonyl-2-oxo-4-phenylmethoxy-1,4-diazabicyclo[3.3.1]nonane-8-carbohydrazide
SMILESCS(=O)(=O)NNC(=O)C1CCC2CN1C(=O)CN2OCc1ccccc1
InChIInChI=1S/C16H22N4O5S/c1-26(23,24)18-17-16(22)14-8-7-13-9-19(14)15(21)10-20(13)25-11-12-5-3-2-4-6-12/h2-6,13-14,18H,7-11H2,1H3,(H,17,22)
InChIKeyLTARIYHJWNYNRR-UHFFFAOYSA-N
XLogP-0.63
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,5R)-N'-methylsulfonyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 86694033
(2S,5R)-N-[2-(methanesulfonamido)ethoxy]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 158214623
(2S)-6-hydroxy-N'-methylsulfonyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 90228992
N'-(cyclopentanecarbonyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 123709095
(2S,5R)-N'-butanoyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 135242970
(2S,5R)-7-oxo-6-phenylmethoxy-N-propyl-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 166570955
tert-butyl (2S)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 123179489
(2S)-7-oxo-6-phenylmethoxy-N-propoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 144643530
(2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 89169654
tert-butyl (5S)-2-oxo-5-[[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylate
CID 118073932
7-oxo-6-phenylmethoxy-N'-(3,3,3-trifluoropropanoyl)-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 123160682
tert-butyl-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]carbamic acid
CID 118073947

Frequently Asked Questions

What is the IUPAC name of N'-methylsulfonyl-2-oxo-4-phenylmethoxy-1,4-diazabicyclo[3.3.1]nonane-8-carbohydrazide?
The IUPAC name of N'-methylsulfonyl-2-oxo-4-phenylmethoxy-1,4-diazabicyclo[3.3.1]nonane-8-carbohydrazide (CID 123849551) is N'-methylsulfonyl-2-oxo-4-phenylmethoxy-1,4-diazabicyclo[3.3.1]nonane-8-carbohydrazide.
What is the SMILES notation for N'-methylsulfonyl-2-oxo-4-phenylmethoxy-1,4-diazabicyclo[3.3.1]nonane-8-carbohydrazide?
The canonical SMILES for N'-methylsulfonyl-2-oxo-4-phenylmethoxy-1,4-diazabicyclo[3.3.1]nonane-8-carbohydrazide is CS(=O)(=O)NNC(=O)C1CCC2CN1C(=O)CN2OCc1ccccc1.
What is the InChIKey of N'-methylsulfonyl-2-oxo-4-phenylmethoxy-1,4-diazabicyclo[3.3.1]nonane-8-carbohydrazide?
The InChIKey is LTARIYHJWNYNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O5S/c1-26(23,24)18-17-16(22)14-8-7-13-9-19(14)15(21)10-20(13)25-11-12-5-3-2-4-6-12/h2-6,13-14,18H,7-11H2,1H3,(H,17,22).
What are the key properties of N'-methylsulfonyl-2-oxo-4-phenylmethoxy-1,4-diazabicyclo[3.3.1]nonane-8-carbohydrazide?
N'-methylsulfonyl-2-oxo-4-phenylmethoxy-1,4-diazabicyclo[3.3.1]nonane-8-carbohydrazide has a molecular weight of 382.44 g/mol, XLogP of -0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methylsulfonyl-2-oxo-4-phenylmethoxy-1,4-diazabicyclo[3.3.1]nonane-8-carbohydrazide is sourced from PubChem (CID 123849551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).