CID 134802594

C26H29ClN2O2S — CID 134802594

IUPAC—
SMILESCc1ccc([S+](=O)([O-])NC2CCCN(Cc3cccc(-c4ccc(C)c(Cl)c4)c3)C2)cc1
InChIInChI=1S/C26H29ClN2O2S/c1-19-8-12-25(13-9-19)32(30,31)28-24-7-4-14-29(18-24)17-21-5-3-6-22(15-21)23-11-10-20(2)26(27)16-23/h3,5-6,8-13,15-16,24H,4,7,14,17-18H2,1-2H3,(H-,28,30,31)
InChIKeyQDASJZBSVIKMPK-UHFFFAOYSA-N
MW469.05 g/mol
LogP5.78
Rot. Bonds6

About CID 134802594

CID 134802594 (PubChem CID 134802594) has the molecular formula C26H29ClN2O2S and a molecular weight of 469.05 g/mol.

Molecular Properties

Compound NameCID 134802594
PubChem CID134802594
Molecular FormulaC26H29ClN2O2S
Molecular Weight469.05 g/mol
Exact Mass468.16
IUPAC Name—
SMILESCc1ccc([S+](=O)([O-])NC2CCCN(Cc3cccc(-c4ccc(C)c(Cl)c4)c3)C2)cc1
InChIInChI=1S/C26H29ClN2O2S/c1-19-8-12-25(13-9-19)32(30,31)28-24-7-4-14-29(18-24)17-21-5-3-6-22(15-21)23-11-10-20(2)26(27)16-23/h3,5-6,8-13,15-16,24H,4,7,14,17-18H2,1-2H3,(H-,28,30,31)
InChIKeyQDASJZBSVIKMPK-UHFFFAOYSA-N
XLogP5.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.05
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

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4-Chloro-N-[2-(4-ethylpiperazin-1-YL)-2-phenylethyl]benzene-1-sulfonamide
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CID 134797030
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CID 134800958
CID 134802796
CID 134802796
CID 134802880
CID 134802880
CID 134803468
CID 134803468
1-Benzhydryl-4-((4-chloro-3-methylphenyl)sulfonyl)piperazine
CID 1279156
1-(4-Chloro-2,5-dimethylbenzenesulfonyl)-4-(diphenylmethyl)piperazine
CID 19682706
CID 134797689
CID 134797689
CID 134798978
CID 134798978
CID 134799301
CID 134799301

Frequently Asked Questions

What is the IUPAC name of CID 134802594?
The IUPAC name of CID 134802594 (CID 134802594) is not available.
What is the SMILES notation for CID 134802594?
The canonical SMILES for CID 134802594 is Cc1ccc([S+](=O)([O-])NC2CCCN(Cc3cccc(-c4ccc(C)c(Cl)c4)c3)C2)cc1.
What is the InChIKey of CID 134802594?
The InChIKey is QDASJZBSVIKMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O2S/c1-19-8-12-25(13-9-19)32(30,31)28-24-7-4-14-29(18-24)17-21-5-3-6-22(15-21)23-11-10-20(2)26(27)16-23/h3,5-6,8-13,15-16,24H,4,7,14,17-18H2,1-2H3,(H-,28,30,31).
What are the key properties of CID 134802594?
CID 134802594 has a molecular weight of 469.05 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134802594 is sourced from PubChem (CID 134802594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).