cis-(2R,3R)-2-(3-azidopropyl)-2-(benzenesulfonyl)-3-(2-oxopropyl)cyclohexan-1-one

C18H23N3O4S — CID 46894369

IUPACcis-(2R,3R)-2-(3-azidopropyl)-2-(benzenesulfonyl)-3-(2-oxopropyl)cyclohexan-1-one
SMILESCC(=O)C[C@H]1CCCC(=O)[C@]1(CCCN=[N+]=[N-])S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H23N3O4S/c1-14(22)13-15-7-5-10-17(23)18(15,11-6-12-20-21-19)26(24,25)16-8-3-2-4-9-16/h2-4,8-9,15H,5-7,10-13H2,1H3/t15-,18-/m1/s1
InChIKeyHUKBQSYGTBIJCS-CRAIPNDOSA-N
MW377.47 g/mol
LogP3.64
Rot. Bonds8

About cis-(2R,3R)-2-(3-azidopropyl)-2-(benzenesulfonyl)-3-(2-oxopropyl)cyclohexan-1-one

cis-(2R,3R)-2-(3-azidopropyl)-2-(benzenesulfonyl)-3-(2-oxopropyl)cyclohexan-1-one (PubChem CID 46894369) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is cis-(2R,3R)-2-(3-azidopropyl)-2-(benzenesulfonyl)-3-(2-oxopropyl)cyclohexan-1-one.

Molecular Properties

Compound Namecis-(2R,3R)-2-(3-azidopropyl)-2-(benzenesulfonyl)-3-(2-oxopropyl)cyclohexan-1-one
PubChem CID46894369
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Namecis-(2R,3R)-2-(3-azidopropyl)-2-(benzenesulfonyl)-3-(2-oxopropyl)cyclohexan-1-one
SMILESCC(=O)C[C@H]1CCCC(=O)[C@]1(CCCN=[N+]=[N-])S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H23N3O4S/c1-14(22)13-15-7-5-10-17(23)18(15,11-6-12-20-21-19)26(24,25)16-8-3-2-4-9-16/h2-4,8-9,15H,5-7,10-13H2,1H3/t15-,18-/m1/s1
InChIKeyHUKBQSYGTBIJCS-CRAIPNDOSA-N
XLogP3.64
TPSA117.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.64
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

2-(3-azidopropyl)-2-(benzenesulfonyl)-5-methyl-3-(2-oxopropyl)cyclohexan-1-one
CID 134941732
(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
2-(benzenesulfonyl)-2-(3-oxobutyl)cyclononan-1-one
CID 135050102
2-(benzenesulfonyl)-2-(3-hydroxypropyl)cycloundecan-1-one
CID 134930990
cis-(1S,2R)-2-(4-azidobutyl)-1-phenylcyclopentan-1-ol
CID 101105415
1-[1-(benzenesulfonyl)cyclobutyl]ethanone
CID 115042670
2-(3-azidopropyl)-2-[(4-bromophenyl)methyl]cyclohexane-1,3-dione
CID 139253567
3-azidopropyl 4-methylbenzenesulfonate
CID 10753505
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
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
10-(4-azidobutyl)-1-(benzenesulfonyl)pyrrolo[2,3-a]carbazole
CID 57408298

Frequently Asked Questions

What is the IUPAC name of cis-(2R,3R)-2-(3-azidopropyl)-2-(benzenesulfonyl)-3-(2-oxopropyl)cyclohexan-1-one?
The IUPAC name of cis-(2R,3R)-2-(3-azidopropyl)-2-(benzenesulfonyl)-3-(2-oxopropyl)cyclohexan-1-one (CID 46894369) is cis-(2R,3R)-2-(3-azidopropyl)-2-(benzenesulfonyl)-3-(2-oxopropyl)cyclohexan-1-one.
What is the SMILES notation for cis-(2R,3R)-2-(3-azidopropyl)-2-(benzenesulfonyl)-3-(2-oxopropyl)cyclohexan-1-one?
The canonical SMILES for cis-(2R,3R)-2-(3-azidopropyl)-2-(benzenesulfonyl)-3-(2-oxopropyl)cyclohexan-1-one is CC(=O)C[C@H]1CCCC(=O)[C@]1(CCCN=[N+]=[N-])S(=O)(=O)c1ccccc1.
What is the InChIKey of cis-(2R,3R)-2-(3-azidopropyl)-2-(benzenesulfonyl)-3-(2-oxopropyl)cyclohexan-1-one?
The InChIKey is HUKBQSYGTBIJCS-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-14(22)13-15-7-5-10-17(23)18(15,11-6-12-20-21-19)26(24,25)16-8-3-2-4-9-16/h2-4,8-9,15H,5-7,10-13H2,1H3/t15-,18-/m1/s1.
What are the key properties of cis-(2R,3R)-2-(3-azidopropyl)-2-(benzenesulfonyl)-3-(2-oxopropyl)cyclohexan-1-one?
cis-(2R,3R)-2-(3-azidopropyl)-2-(benzenesulfonyl)-3-(2-oxopropyl)cyclohexan-1-one has a molecular weight of 377.47 g/mol, XLogP of 3.64, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,3R)-2-(3-azidopropyl)-2-(benzenesulfonyl)-3-(2-oxopropyl)cyclohexan-1-one is sourced from PubChem (CID 46894369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).