CID 134807814

C21H21FN4O3S — CID 134807814

IUPAC—
SMILESCn1ccc(NC(=O)[C@@H]2C[C@@H](c3ccc(F)cc3)N([S+](=O)([O-])c3ccccc3)C2)n1
InChIInChI=1S/C21H21FN4O3S/c1-25-12-11-20(24-25)23-21(27)16-13-19(15-7-9-17(22)10-8-15)26(14-16)30(28,29)18-5-3-2-4-6-18/h2-12,16,19H,13-14H2,1H3,(H-,23,24,27,28,29)/t16-,19+/m1/s1
InChIKeyCTQZKQARSSXXJS-APWZRJJASA-N
MW428.49 g/mol
LogP3.16
Rot. Bonds5

About CID 134807814

CID 134807814 (PubChem CID 134807814) has the molecular formula C21H21FN4O3S and a molecular weight of 428.49 g/mol.

Molecular Properties

Compound NameCID 134807814
PubChem CID134807814
Molecular FormulaC21H21FN4O3S
Molecular Weight428.49 g/mol
Exact Mass428.13
IUPAC Name—
SMILESCn1ccc(NC(=O)[C@@H]2C[C@@H](c3ccc(F)cc3)N([S+](=O)([O-])c3ccccc3)C2)n1
InChIInChI=1S/C21H21FN4O3S/c1-25-12-11-20(24-25)23-21(27)16-13-19(15-7-9-17(22)10-8-15)26(14-16)30(28,29)18-5-3-2-4-6-18/h2-12,16,19H,13-14H2,1H3,(H-,23,24,27,28,29)/t16-,19+/m1/s1
InChIKeyCTQZKQARSSXXJS-APWZRJJASA-N
XLogP3.16
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-(4-propan-2-ylphenyl)acetamide
CID 118560592
4-(dimethylsulfamoyl)-N-(1-methylpyrazol-3-yl)benzamide
CID 7638262
N-(2-cyclohexylpyrazol-3-yl)-4-(dimethylsulfamoyl)benzamide
CID 2095800
(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-(1-methylpyrazol-3-yl)pyrrolidine-3-carboxamide
CID 134808777
(3R,5S)-1-benzyl-5-(4-fluorophenyl)-N-(1-methylpyrazol-3-yl)pyrrolidine-3-carboxamide
CID 134809377
2-(2-fluorophenyl)-N-[1-(2-methylsulfonylethyl)pyrazol-3-yl]acetamide
CID 72002085
3-(3-fluorophenyl)-N-[1-(2-methylsulfonylethyl)pyrazol-3-yl]propanamide
CID 72002092
(3R,5R)-N-(1-methylpyrazol-3-yl)-1-[(1-methylpyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134807057
1-(2-fluorophenyl)sulfonyl-N-(1-methylpyrazol-3-yl)piperidine-4-carboxamide
CID 26687030
N-[2-(1-cyclopropylethyl)pyrazol-3-yl]-4-(dimethylsulfamoyl)benzamide
CID 4796391
N-[1-(2-Chloro-6-fluorobenzyl)-1H-pyrazol-3-YL]-1-[(1-methyl-1H-pyrazol-4-YL)sulfonyl]-3-piperidinecarboxamide
CID 17022353
N-[4-chloro-1-(4-fluorobenzyl)-1H-pyrazol-3-yl]-1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxamide
CID 17023228

Frequently Asked Questions

What is the IUPAC name of CID 134807814?
The IUPAC name of CID 134807814 (CID 134807814) is not available.
What is the SMILES notation for CID 134807814?
The canonical SMILES for CID 134807814 is Cn1ccc(NC(=O)[C@@H]2C[C@@H](c3ccc(F)cc3)N([S+](=O)([O-])c3ccccc3)C2)n1.
What is the InChIKey of CID 134807814?
The InChIKey is CTQZKQARSSXXJS-APWZRJJASA-N. The full InChI is InChI=1S/C21H21FN4O3S/c1-25-12-11-20(24-25)23-21(27)16-13-19(15-7-9-17(22)10-8-15)26(14-16)30(28,29)18-5-3-2-4-6-18/h2-12,16,19H,13-14H2,1H3,(H-,23,24,27,28,29)/t16-,19+/m1/s1.
What are the key properties of CID 134807814?
CID 134807814 has a molecular weight of 428.49 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134807814 is sourced from PubChem (CID 134807814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).