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

C19H25N3O4S — CID 25023528

IUPAC(2S,3S,5R)-2-(3-azidopropyl)-2-(benzenesulfonyl)-5-methyl-3-(2-oxopropyl)cyclohexan-1-one
SMILESCC(=O)C[C@@H]1C[C@@H](C)CC(=O)[C@@]1(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/t14-,16+,19+/m1/s1
InChIKeyGLHZWNJHZRCEBV-ALKREAHSSA-N
MW391.49 g/mol
LogP3.88
Rot. Bonds8

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

(2S,3S,5R)-2-(3-azidopropyl)-2-(benzenesulfonyl)-5-methyl-3-(2-oxopropyl)cyclohexan-1-one (PubChem CID 25023528) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is (2S,3S,5R)-2-(3-azidopropyl)-2-(benzenesulfonyl)-5-methyl-3-(2-oxopropyl)cyclohexan-1-one.

Molecular Properties

Compound Name(2S,3S,5R)-2-(3-azidopropyl)-2-(benzenesulfonyl)-5-methyl-3-(2-oxopropyl)cyclohexan-1-one
PubChem CID25023528
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Name(2S,3S,5R)-2-(3-azidopropyl)-2-(benzenesulfonyl)-5-methyl-3-(2-oxopropyl)cyclohexan-1-one
SMILESCC(=O)C[C@@H]1C[C@@H](C)CC(=O)[C@@]1(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/t14-,16+,19+/m1/s1
InChIKeyGLHZWNJHZRCEBV-ALKREAHSSA-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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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-2-(3-azidopropyl)-2-(benzenesulfonyl)-5-methyl-3-(2-oxopropyl)cyclohexan-1-one?
The IUPAC name of (2S,3S,5R)-2-(3-azidopropyl)-2-(benzenesulfonyl)-5-methyl-3-(2-oxopropyl)cyclohexan-1-one (CID 25023528) is (2S,3S,5R)-2-(3-azidopropyl)-2-(benzenesulfonyl)-5-methyl-3-(2-oxopropyl)cyclohexan-1-one.
What is the SMILES notation for (2S,3S,5R)-2-(3-azidopropyl)-2-(benzenesulfonyl)-5-methyl-3-(2-oxopropyl)cyclohexan-1-one?
The canonical SMILES for (2S,3S,5R)-2-(3-azidopropyl)-2-(benzenesulfonyl)-5-methyl-3-(2-oxopropyl)cyclohexan-1-one is CC(=O)C[C@@H]1C[C@@H](C)CC(=O)[C@@]1(CCCN=[N+]=[N-])S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S,3S,5R)-2-(3-azidopropyl)-2-(benzenesulfonyl)-5-methyl-3-(2-oxopropyl)cyclohexan-1-one?
The InChIKey is GLHZWNJHZRCEBV-ALKREAHSSA-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/t14-,16+,19+/m1/s1.
What are the key properties of (2S,3S,5R)-2-(3-azidopropyl)-2-(benzenesulfonyl)-5-methyl-3-(2-oxopropyl)cyclohexan-1-one?
(2S,3S,5R)-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 (2S,3S,5R)-2-(3-azidopropyl)-2-(benzenesulfonyl)-5-methyl-3-(2-oxopropyl)cyclohexan-1-one is sourced from PubChem (CID 25023528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).