CID 134805044

C20H20ClFN2O3S — CID 134805044

IUPAC—
SMILESO=C(Nc1cccc(Cl)c1)[C@@H]1C[C@H](c2ccc(F)cc2)N([S+](=O)([O-])C2CC2)C1
InChIInChI=1S/C20H20ClFN2O3S/c21-15-2-1-3-17(11-15)23-20(25)14-10-19(13-4-6-16(22)7-5-13)24(12-14)28(26,27)18-8-9-18/h1-7,11,14,18-19H,8-10,12H2,(H-,23,25,26,27)/t14-,19-/m1/s1
InChIKeyGIHQILRSDCKQQF-AUUYWEPGSA-N
MW422.91 g/mol
LogP4.19
Rot. Bonds5

About CID 134805044

CID 134805044 (PubChem CID 134805044) has the molecular formula C20H20ClFN2O3S and a molecular weight of 422.91 g/mol.

Molecular Properties

Compound NameCID 134805044
PubChem CID134805044
Molecular FormulaC20H20ClFN2O3S
Molecular Weight422.91 g/mol
Exact Mass422.09
IUPAC Name—
SMILESO=C(Nc1cccc(Cl)c1)[C@@H]1C[C@H](c2ccc(F)cc2)N([S+](=O)([O-])C2CC2)C1
InChIInChI=1S/C20H20ClFN2O3S/c21-15-2-1-3-17(11-15)23-20(25)14-10-19(13-4-6-16(22)7-5-13)24(12-14)28(26,27)18-8-9-18/h1-7,11,14,18-19H,8-10,12H2,(H-,23,25,26,27)/t14-,19-/m1/s1
InChIKeyGIHQILRSDCKQQF-AUUYWEPGSA-N
XLogP4.19
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 54.19
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

(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide
CID 155516304
CID 134808110
CID 134808110
1-benzyl-N-(3-chloro-4-fluorophenyl)-5-oxo-3-pyrrolidinecarboxamide
CID 2952196
1-(benzylsulfonyl)-N-(3-chlorophenyl)piperidine-4-carboxamide
CID 16016441
N-(2-{[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl}ethyl)-2-(4-fluorophenyl)acetamide
CID 16801496
(3R,5S)-N-(3-chlorophenyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134808133
2-(2-chloro-6-fluorophenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 1025715
1-(3-chloro-4-fluorophenyl)-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 5195232
1-(3-chloro-4-fluorophenyl)-2-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 46159423
2-(cyclopropylsulfonyl)-N-(4-fluoro-2-methylphenyl)-2-azaspiro[4.5]decane-4-carboxamide
CID 53183439
2-cyclopropylsulfonyl-N-(3-fluoro-2-methylphenyl)-2-azaspiro[4.5]decane-4-carboxamide
CID 53183443
2-(cyclopropylsulfonyl)-N~4~-(2-fluoro-5-methylphenyl)-2-azaspiro[4.5]decane-4-carboxamide
CID 53183447

Frequently Asked Questions

What is the IUPAC name of CID 134805044?
The IUPAC name of CID 134805044 (CID 134805044) is not available.
What is the SMILES notation for CID 134805044?
The canonical SMILES for CID 134805044 is O=C(Nc1cccc(Cl)c1)[C@@H]1C[C@H](c2ccc(F)cc2)N([S+](=O)([O-])C2CC2)C1.
What is the InChIKey of CID 134805044?
The InChIKey is GIHQILRSDCKQQF-AUUYWEPGSA-N. The full InChI is InChI=1S/C20H20ClFN2O3S/c21-15-2-1-3-17(11-15)23-20(25)14-10-19(13-4-6-16(22)7-5-13)24(12-14)28(26,27)18-8-9-18/h1-7,11,14,18-19H,8-10,12H2,(H-,23,25,26,27)/t14-,19-/m1/s1.
What are the key properties of CID 134805044?
CID 134805044 has a molecular weight of 422.91 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134805044 is sourced from PubChem (CID 134805044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).