CID 134805761

C23H22FN3O3S — CID 134805761

IUPAC—
SMILESCN(C(=O)[C@@H]1C[C@@H](c2ccc(F)cc2)N([S+](=O)([O-])c2ccccc2)C1)c1cccnc1
InChIInChI=1S/C23H22FN3O3S/c1-26(20-6-5-13-25-15-20)23(28)18-14-22(17-9-11-19(24)12-10-17)27(16-18)31(29,30)21-7-3-2-4-8-21/h2-13,15,18,22H,14,16H2,1H3/t18-,22+/m1/s1
InChIKeyXPTRJJVNLCXVPK-GCJKJVERSA-N
MW439.51 g/mol
LogP3.85
Rot. Bonds5

About CID 134805761

CID 134805761 (PubChem CID 134805761) has the molecular formula C23H22FN3O3S and a molecular weight of 439.51 g/mol.

Molecular Properties

Compound NameCID 134805761
PubChem CID134805761
Molecular FormulaC23H22FN3O3S
Molecular Weight439.51 g/mol
Exact Mass439.14
IUPAC Name—
SMILESCN(C(=O)[C@@H]1C[C@@H](c2ccc(F)cc2)N([S+](=O)([O-])c2ccccc2)C1)c1cccnc1
InChIInChI=1S/C23H22FN3O3S/c1-26(20-6-5-13-25-15-20)23(28)18-14-22(17-9-11-19(24)12-10-17)27(16-18)31(29,30)21-7-3-2-4-8-21/h2-13,15,18,22H,14,16H2,1H3/t18-,22+/m1/s1
InChIKeyXPTRJJVNLCXVPK-GCJKJVERSA-N
XLogP3.85
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 134805761 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(Benzenesulfonyl)piperazin-1-yl]-(3-pyrrol-1-ylphenyl)methanone
CID 16616264
[4-(2,6-Difluorophenyl)sulfonylpiperazin-1-yl]-(3-pyrrol-1-ylphenyl)methanone
CID 24817943
N-[(2S)-3-(4-aminophenyl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[[(2S)-1-phenyl-3-pyrrolidin-1-ylpropan-2-yl]amino]pyridine-3-sulfonamide
CID 44345708
2-[2-methylpropyl(pyridin-2-ylsulfonyl)amino]-2-phenyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide
CID 45488762
1-(3-Fluorophenyl)sulfonyl-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one
CID 110201975
1-(4-fluorobenzenesulfonyl)-4-[3-(1H-pyrrol-1-yl)benzoyl]piperazine
CID 16323000
[4-(4-Methylphenyl)sulfonylpiperazin-1-yl]-(3-pyrrol-1-ylphenyl)methanone
CID 24981896
N-[(2,5-difluorophenyl)methyl]-2-pyridin-3-ylsulfonyl-2-azaspiro[4.5]decane-4-carboxamide
CID 53183522
CID 134806072
CID 134806072
CID 134808763
CID 134808763
(3R,5S)-1-benzyl-5-(4-fluorophenyl)-N-pyridin-3-ylpyrrolidine-3-carboxamide
CID 134808798
2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-N-(pyridin-3-ylmethyl)acetamide
CID 9117534

Frequently Asked Questions

What is the IUPAC name of CID 134805761?
The IUPAC name of CID 134805761 (CID 134805761) is not available.
What is the SMILES notation for CID 134805761?
The canonical SMILES for CID 134805761 is CN(C(=O)[C@@H]1C[C@@H](c2ccc(F)cc2)N([S+](=O)([O-])c2ccccc2)C1)c1cccnc1.
What is the InChIKey of CID 134805761?
The InChIKey is XPTRJJVNLCXVPK-GCJKJVERSA-N. The full InChI is InChI=1S/C23H22FN3O3S/c1-26(20-6-5-13-25-15-20)23(28)18-14-22(17-9-11-19(24)12-10-17)27(16-18)31(29,30)21-7-3-2-4-8-21/h2-13,15,18,22H,14,16H2,1H3/t18-,22+/m1/s1.
What are the key properties of CID 134805761?
CID 134805761 has a molecular weight of 439.51 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134805761 is sourced from PubChem (CID 134805761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).