CID 11296962

C29H35NO5SW+ — CID 11296962

IUPAC—
SMILES[C-]#CCCCC[C@H]1[C@H](CCCCCC)N1S(=O)(=O)c1ccc(C)cc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH]1[CH][CH][CH][CH]1.[W+2]
InChIInChI=1S/C21H30NO2S.C5H5.3CO.W/c1-4-6-8-10-12-20-21(13-11-9-7-5-2)22(20)25(23,24)19-16-14-18(3)15-17-19;1-2-4-5-3-1;3*1-2;/h14-17,20-21H,4,6-13H2,1,3H3;1-5H;;;;/q-1;;;;;+2/t20-,21-,22?;;;;;/m0...../s1
InChIKeyKKAVHDOBDGFNPD-TWWQJMHDSA-N
MW693.51 g/mol
LogP5.76
Rot. Bonds11

About CID 11296962

CID 11296962 (PubChem CID 11296962) has the molecular formula C29H35NO5SW+ and a molecular weight of 693.51 g/mol.

Molecular Properties

Compound NameCID 11296962
PubChem CID11296962
Molecular FormulaC29H35NO5SW+
Molecular Weight693.51 g/mol
Exact Mass693.17
IUPAC Name—
SMILES[C-]#CCCCC[C@H]1[C@H](CCCCCC)N1S(=O)(=O)c1ccc(C)cc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH]1[CH][CH][CH][CH]1.[W+2]
InChIInChI=1S/C21H30NO2S.C5H5.3CO.W/c1-4-6-8-10-12-20-21(13-11-9-7-5-2)22(20)25(23,24)19-16-14-18(3)15-17-19;1-2-4-5-3-1;3*1-2;/h14-17,20-21H,4,6-13H2,1,3H3;1-5H;;;;/q-1;;;;;+2/t20-,21-,22?;;;;;/m0...../s1
InChIKeyKKAVHDOBDGFNPD-TWWQJMHDSA-N
XLogP5.76
TPSA96.85 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.51
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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(2R,3S,5S)-5-ethyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-pentylpyrrolidine
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(2S)-2-hexyl-1-(4-methylphenyl)sulfonylaziridine
CID 102355352
(2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine
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2-[(2R,3R)-3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanol
CID 102091018
(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-propylaziridine
CID 7173720
1-methyl-4-undec-2-ynylsulfonylbenzene
CID 14709873
(2S,3S,4R)-4-chloro-3-ethyl-2-heptyl-1-(4-methylphenyl)sulfonylpiperidine
CID 45258573
(2R)-2-hexyl-4-(4-methylphenyl)sulfonylmorpholine
CID 101366739
2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one
CID 101156306
2-methyl-1-(4-methylphenyl)sulfonyl-5-octyl-4,5-dihydroimidazole
CID 102384611

Frequently Asked Questions

What is the IUPAC name of CID 11296962?
The IUPAC name of CID 11296962 (CID 11296962) is not available.
What is the SMILES notation for CID 11296962?
The canonical SMILES for CID 11296962 is [C-]#CCCCC[C@H]1[C@H](CCCCCC)N1S(=O)(=O)c1ccc(C)cc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH]1[CH][CH][CH][CH]1.[W+2].
What is the InChIKey of CID 11296962?
The InChIKey is KKAVHDOBDGFNPD-TWWQJMHDSA-N. The full InChI is InChI=1S/C21H30NO2S.C5H5.3CO.W/c1-4-6-8-10-12-20-21(13-11-9-7-5-2)22(20)25(23,24)19-16-14-18(3)15-17-19;1-2-4-5-3-1;3*1-2;/h14-17,20-21H,4,6-13H2,1,3H3;1-5H;;;;/q-1;;;;;+2/t20-,21-,22?;;;;;/m0...../s1.
What are the key properties of CID 11296962?
CID 11296962 has a molecular weight of 693.51 g/mol, XLogP of 5.76, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11296962 is sourced from PubChem (CID 11296962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).