CID 134800171

C23H22F3N3O2S — CID 134800171

IUPAC—
SMILESO=[S+]([O-])(c1cccc(C(F)(F)F)c1)N1CCN(Cc2ccccc2-c2cccnc2)CC1
InChIInChI=1S/C23H22F3N3O2S/c24-23(25,26)20-7-3-8-21(15-20)32(30,31)29-13-11-28(12-14-29)17-19-5-1-2-9-22(19)18-6-4-10-27-16-18/h1-10,15-16H,11-14,17H2
InChIKeyHCIVLNFOOFLEAI-UHFFFAOYSA-N
MW461.51 g/mol
LogP4.49
Rot. Bonds5

About CID 134800171

CID 134800171 (PubChem CID 134800171) has the molecular formula C23H22F3N3O2S and a molecular weight of 461.51 g/mol.

Molecular Properties

Compound NameCID 134800171
PubChem CID134800171
Molecular FormulaC23H22F3N3O2S
Molecular Weight461.51 g/mol
Exact Mass461.14
IUPAC Name—
SMILESO=[S+]([O-])(c1cccc(C(F)(F)F)c1)N1CCN(Cc2ccccc2-c2cccnc2)CC1
InChIInChI=1S/C23H22F3N3O2S/c24-23(25,26)20-7-3-8-21(15-20)32(30,31)29-13-11-28(12-14-29)17-19-5-1-2-9-22(19)18-6-4-10-27-16-18/h1-10,15-16H,11-14,17H2
InChIKeyHCIVLNFOOFLEAI-UHFFFAOYSA-N
XLogP4.49
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Arylsulfonylpiperazine, 17
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3-{1-[(2,3,4-Trimethylphenyl)sulfonyl]piperidin-2-yl}pyridine
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Arylsulfonylpiperazine, 19
CID 44237023
(R)-1-(4-tert-butylphenylsulfonyl)-2-methyl-4-(3-(pyridin-4-yl)propyl)piperazine
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1-[(4-Methylphenyl)sulfonyl]-4-(pyridin-3-ylmethyl)piperazine
CID 873509
4'',5''-Difluoro-2''-(6-methyl-pyridin-3-yl)-biphenyl-4-sulfonic acid amide
CID 10713528
4'',5''-Difluoro-2''-(5-methyl-pyridin-2-yl)-biphenyl-4-sulfonic acid amide
CID 10784741
(E)-1-(4-(3-fluoro-5-(pyridin-4-yl)styryl)phenyl)-4-(trifluoromethylsulfonyl)piperazine
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5-((4-Methyl-[1,4'-bipiperidin]-1'-yl)sulfonyl)isoquinoline
CID 118308374
N-[2-[(4-pyridin-3-ylphenyl)methylamino]ethyl]isoquinoline-5-sulfonamide
CID 155551676

Frequently Asked Questions

What is the IUPAC name of CID 134800171?
The IUPAC name of CID 134800171 (CID 134800171) is not available.
What is the SMILES notation for CID 134800171?
The canonical SMILES for CID 134800171 is O=[S+]([O-])(c1cccc(C(F)(F)F)c1)N1CCN(Cc2ccccc2-c2cccnc2)CC1.
What is the InChIKey of CID 134800171?
The InChIKey is HCIVLNFOOFLEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O2S/c24-23(25,26)20-7-3-8-21(15-20)32(30,31)29-13-11-28(12-14-29)17-19-5-1-2-9-22(19)18-6-4-10-27-16-18/h1-10,15-16H,11-14,17H2.
What are the key properties of CID 134800171?
CID 134800171 has a molecular weight of 461.51 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134800171 is sourced from PubChem (CID 134800171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).