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

C36H46N6O8S2 — CID 139091541

IUPACcis-(2S,3S)-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.CC(=O)C[C@@H]1CCCC(=O)[C@@]1(CCCN=[N+]=[N-])S(=O)(=O)c1ccccc1
InChIInChI=1S/2C18H23N3O4S/c2*1-14(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*2-4,8-9,15H,5-7,10-13H2,1H3/t2*15-,18-/m00/s1
InChIKeyXNTWCVSLGDXMAT-HACDMSNMSA-N
MW754.93 g/mol
LogP7.28
Rot. Bonds16

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

cis-(2S,3S)-2-(3-azidopropyl)-2-(benzenesulfonyl)-3-(2-oxopropyl)cyclohexan-1-one (PubChem CID 139091541) has the molecular formula C36H46N6O8S2 and a molecular weight of 754.93 g/mol. Its IUPAC name is cis-(2S,3S)-2-(3-azidopropyl)-2-(benzenesulfonyl)-3-(2-oxopropyl)cyclohexan-1-one.

Molecular Properties

Compound Namecis-(2S,3S)-2-(3-azidopropyl)-2-(benzenesulfonyl)-3-(2-oxopropyl)cyclohexan-1-one
PubChem CID139091541
Molecular FormulaC36H46N6O8S2
Molecular Weight754.93 g/mol
Exact Mass754.28
IUPAC Namecis-(2S,3S)-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.CC(=O)C[C@@H]1CCCC(=O)[C@@]1(CCCN=[N+]=[N-])S(=O)(=O)c1ccccc1
InChIInChI=1S/2C18H23N3O4S/c2*1-14(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*2-4,8-9,15H,5-7,10-13H2,1H3/t2*15-,18-/m00/s1
InChIKeyXNTWCVSLGDXMAT-HACDMSNMSA-N
XLogP7.28
TPSA234.08 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.93
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 cis-(2S,3S)-2-(3-azidopropyl)-2-(benzenesulfonyl)-3-(2-oxopropyl)cyclohexan-1-one?
The IUPAC name of cis-(2S,3S)-2-(3-azidopropyl)-2-(benzenesulfonyl)-3-(2-oxopropyl)cyclohexan-1-one (CID 139091541) is cis-(2S,3S)-2-(3-azidopropyl)-2-(benzenesulfonyl)-3-(2-oxopropyl)cyclohexan-1-one.
What is the SMILES notation for cis-(2S,3S)-2-(3-azidopropyl)-2-(benzenesulfonyl)-3-(2-oxopropyl)cyclohexan-1-one?
The canonical SMILES for cis-(2S,3S)-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.CC(=O)C[C@@H]1CCCC(=O)[C@@]1(CCCN=[N+]=[N-])S(=O)(=O)c1ccccc1.
What is the InChIKey of cis-(2S,3S)-2-(3-azidopropyl)-2-(benzenesulfonyl)-3-(2-oxopropyl)cyclohexan-1-one?
The InChIKey is XNTWCVSLGDXMAT-HACDMSNMSA-N. The full InChI is InChI=1S/2C18H23N3O4S/c2*1-14(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*2-4,8-9,15H,5-7,10-13H2,1H3/t2*15-,18-/m00/s1.
What are the key properties of cis-(2S,3S)-2-(3-azidopropyl)-2-(benzenesulfonyl)-3-(2-oxopropyl)cyclohexan-1-one?
cis-(2S,3S)-2-(3-azidopropyl)-2-(benzenesulfonyl)-3-(2-oxopropyl)cyclohexan-1-one has a molecular weight of 754.93 g/mol, XLogP of 7.28, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,3S)-2-(3-azidopropyl)-2-(benzenesulfonyl)-3-(2-oxopropyl)cyclohexan-1-one is sourced from PubChem (CID 139091541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).