2-(3-azidopropyl)-2-(benzenesulfonyl)-5-methyl-3-(2-oxopropyl)cyclohexan-1-one

C19H25N3O4S — CID 134941732

IUPAC2-(3-azidopropyl)-2-(benzenesulfonyl)-5-methyl-3-(2-oxopropyl)cyclohexan-1-one
SMILESCC(=O)CC1CC(C)CC(=O)C1(CCCN=[N+]=[N-])S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H25N3O4S/c1-14-11-16(13-15(2)23)19(18(24)12-14,9-6-10-21-22-20)27(25,26)17-7-4-3-5-8-17/h3-5,7-8,14,16H,6,9-13H2,1-2H3
InChIKeyGLHZWNJHZRCEBV-UHFFFAOYSA-N
MW391.49 g/mol
LogP3.88
Rot. Bonds8

About 2-(3-azidopropyl)-2-(benzenesulfonyl)-5-methyl-3-(2-oxopropyl)cyclohexan-1-one

2-(3-azidopropyl)-2-(benzenesulfonyl)-5-methyl-3-(2-oxopropyl)cyclohexan-1-one (PubChem CID 134941732) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is 2-(3-azidopropyl)-2-(benzenesulfonyl)-5-methyl-3-(2-oxopropyl)cyclohexan-1-one.

Molecular Properties

Compound Name2-(3-azidopropyl)-2-(benzenesulfonyl)-5-methyl-3-(2-oxopropyl)cyclohexan-1-one
PubChem CID134941732
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Name2-(3-azidopropyl)-2-(benzenesulfonyl)-5-methyl-3-(2-oxopropyl)cyclohexan-1-one
SMILESCC(=O)CC1CC(C)CC(=O)C1(CCCN=[N+]=[N-])S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H25N3O4S/c1-14-11-16(13-15(2)23)19(18(24)12-14,9-6-10-21-22-20)27(25,26)17-7-4-3-5-8-17/h3-5,7-8,14,16H,6,9-13H2,1-2H3
InChIKeyGLHZWNJHZRCEBV-UHFFFAOYSA-N
XLogP3.88
TPSA117.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

cis-(2R,3R)-2-(3-azidopropyl)-2-(benzenesulfonyl)-3-(2-oxopropyl)cyclohexan-1-one
CID 46894369
1-[(1S,3R,5S,6S,8R)-6-(benzenesulfonyl)-3-methyl-10,11-dioxatricyclo[6.2.1.01,6]undecan-5-yl]propan-2-one
CID 139040774
3-azidopropyl 4-methylbenzenesulfonate
CID 10753505
2-(benzenesulfonyl)-2-(3-oxobutyl)cyclononan-1-one
CID 135050102
(E)-11-[tert-butyl(dimethyl)silyl]oxy-9-methylundec-3-ene-2,8-dione;cis-(2R,3R)-2-(benzenesulfonyl)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-oxopropyl)cyclohexan-1-one
CID 158997055
1-[1-(benzenesulfonyl)cyclobutyl]ethanone
CID 115042670
phenyl 3-azidopropane-1-sulfonate
CID 174965112
[7-azido-1-(4-methoxyphenyl)sulfonylheptan-2-yl] carbonochloridate
CID 89428589
methyl 2-[(2S,3S,4R)-4-(benzenesulfonyl)-4-(2-methoxy-2-oxoethyl)-2-methyl-2-(4-methylpentyl)-5-oxooxolan-3-yl]acetate
CID 10367358
1-(3-azidopropylsulfonyl)-4-methylbenzene
CID 61397135
1-[(1S,2S)-1-(benzenesulfonyl)-2-methylcyclopropyl]-2-methylpropan-1-one
CID 102122715
1-(3-azidopropyl)-3,5-dimethylpiperidine
CID 61396749

Frequently Asked Questions

What is the IUPAC name of 2-(3-azidopropyl)-2-(benzenesulfonyl)-5-methyl-3-(2-oxopropyl)cyclohexan-1-one?
The IUPAC name of 2-(3-azidopropyl)-2-(benzenesulfonyl)-5-methyl-3-(2-oxopropyl)cyclohexan-1-one (CID 134941732) is 2-(3-azidopropyl)-2-(benzenesulfonyl)-5-methyl-3-(2-oxopropyl)cyclohexan-1-one.
What is the SMILES notation for 2-(3-azidopropyl)-2-(benzenesulfonyl)-5-methyl-3-(2-oxopropyl)cyclohexan-1-one?
The canonical SMILES for 2-(3-azidopropyl)-2-(benzenesulfonyl)-5-methyl-3-(2-oxopropyl)cyclohexan-1-one is CC(=O)CC1CC(C)CC(=O)C1(CCCN=[N+]=[N-])S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(3-azidopropyl)-2-(benzenesulfonyl)-5-methyl-3-(2-oxopropyl)cyclohexan-1-one?
The InChIKey is GLHZWNJHZRCEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-14-11-16(13-15(2)23)19(18(24)12-14,9-6-10-21-22-20)27(25,26)17-7-4-3-5-8-17/h3-5,7-8,14,16H,6,9-13H2,1-2H3.
What are the key properties of 2-(3-azidopropyl)-2-(benzenesulfonyl)-5-methyl-3-(2-oxopropyl)cyclohexan-1-one?
2-(3-azidopropyl)-2-(benzenesulfonyl)-5-methyl-3-(2-oxopropyl)cyclohexan-1-one has a molecular weight of 391.49 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azidopropyl)-2-(benzenesulfonyl)-5-methyl-3-(2-oxopropyl)cyclohexan-1-one is sourced from PubChem (CID 134941732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).