3-[1-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-4-(trifluoromethyl)imidazol-2-yl]pyridine;4-[1-(4-chlorophenyl)-2-oxo-3H-pyrrol-5-yl]benzenesulfonamide;bis(4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonamide);4-(2-phenylphenyl)benzenesulfonamide

C82H69ClF3N11O12S5 — CID 161177329

IUPAC3-[1-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-4-(trifluoromethyl)imidazol-2-yl]pyridine;4-[1-(4-chlorophenyl)-2-oxo-3H-pyrrol-5-yl]benzenesulfonamide;bis(4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonamide);4-(2-phenylphenyl)benzenesulfonamide
SMILESC=S(N)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cccnc2)cc1.Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1.Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1.NS(=O)(=O)c1ccc(-c2ccccc2-c2ccccc2)cc1.NS(=O)(=O)c1ccc(C2=CCC(=O)N2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H15NO2S.C16H13ClN2O3S.C16H13F3N4OS.2C16H14N2O3S/c19-22(20,21)16-12-10-15(11-13-16)18-9-5-4-8-17(18)14-6-2-1-3-7-14;17-12-3-5-13(6-4-12)19-15(9-10-16(19)20)11-1-7-14(8-2-11)23(18,21)22;1-25(20,24)13-6-4-12(5-7-13)23-10-14(16(17,18)19)22-15(23)11-3-2-8-21-9-11;2*1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h1-13H,(H2,19,20,21);1-9H,10H2,(H2,18,21,22);2-10H,1H2,(H2,20,24);2*2-10H,1H3,(H2,17,19,20)
InChIKeyURZHZZIJIJXNRE-UHFFFAOYSA-N
MW1653.30 g/mol
LogP15.26
Rot. Bonds15

About 3-[1-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-4-(trifluoromethyl)imidazol-2-yl]pyridine;4-[1-(4-chlorophenyl)-2-oxo-3H-pyrrol-5-yl]benzenesulfonamide;bis(4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonamide);4-(2-phenylphenyl)benzenesulfonamide

3-[1-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-4-(trifluoromethyl)imidazol-2-yl]pyridine;4-[1-(4-chlorophenyl)-2-oxo-3H-pyrrol-5-yl]benzenesulfonamide;bis(4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonamide);4-(2-phenylphenyl)benzenesulfonamide (PubChem CID 161177329) has the molecular formula C82H69ClF3N11O12S5 and a molecular weight of 1653.30 g/mol. Its IUPAC name is 3-[1-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-4-(trifluoromethyl)imidazol-2-yl]pyridine;4-[1-(4-chlorophenyl)-2-oxo-3H-pyrrol-5-yl]benzenesulfonamide;bis(4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonamide);4-(2-phenylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[1-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-4-(trifluoromethyl)imidazol-2-yl]pyridine;4-[1-(4-chlorophenyl)-2-oxo-3H-pyrrol-5-yl]benzenesulfonamide;bis(4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonamide);4-(2-phenylphenyl)benzenesulfonamide
PubChem CID161177329
Molecular FormulaC82H69ClF3N11O12S5
Molecular Weight1653.30 g/mol
Exact Mass1651.34
IUPAC Name3-[1-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-4-(trifluoromethyl)imidazol-2-yl]pyridine;4-[1-(4-chlorophenyl)-2-oxo-3H-pyrrol-5-yl]benzenesulfonamide;bis(4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonamide);4-(2-phenylphenyl)benzenesulfonamide
SMILESC=S(N)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cccnc2)cc1.Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1.Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1.NS(=O)(=O)c1ccc(-c2ccccc2-c2ccccc2)cc1.NS(=O)(=O)c1ccc(C2=CCC(=O)N2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H15NO2S.C16H13ClN2O3S.C16H13F3N4OS.2C16H14N2O3S/c19-22(20,21)16-12-10-15(11-13-16)18-9-5-4-8-17(18)14-6-2-1-3-7-14;17-12-3-5-13(6-4-12)19-15(9-10-16(19)20)11-1-7-14(8-2-11)23(18,21)22;1-25(20,24)13-6-4-12(5-7-13)23-10-14(16(17,18)19)22-15(23)11-3-2-8-21-9-11;2*1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h1-13H,(H2,19,20,21);1-9H,10H2,(H2,18,21,22);2-10H,1H2,(H2,20,24);2*2-10H,1H3,(H2,17,19,20)
InChIKeyURZHZZIJIJXNRE-UHFFFAOYSA-N
XLogP15.26
TPSA386.81 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001653.30
LogP ≤ 515.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-4-(trifluoromethyl)imidazol-2-yl]pyridine;4-[1-(4-chlorophenyl)-2-oxo-3H-pyrrol-5-yl]benzenesulfonamide;bis(4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonamide);4-(2-phenylphenyl)benzenesulfonamide?
The IUPAC name of 3-[1-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-4-(trifluoromethyl)imidazol-2-yl]pyridine;4-[1-(4-chlorophenyl)-2-oxo-3H-pyrrol-5-yl]benzenesulfonamide;bis(4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonamide);4-(2-phenylphenyl)benzenesulfonamide (CID 161177329) is 3-[1-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-4-(trifluoromethyl)imidazol-2-yl]pyridine;4-[1-(4-chlorophenyl)-2-oxo-3H-pyrrol-5-yl]benzenesulfonamide;bis(4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonamide);4-(2-phenylphenyl)benzenesulfonamide.
What is the SMILES notation for 3-[1-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-4-(trifluoromethyl)imidazol-2-yl]pyridine;4-[1-(4-chlorophenyl)-2-oxo-3H-pyrrol-5-yl]benzenesulfonamide;bis(4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonamide);4-(2-phenylphenyl)benzenesulfonamide?
The canonical SMILES for 3-[1-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-4-(trifluoromethyl)imidazol-2-yl]pyridine;4-[1-(4-chlorophenyl)-2-oxo-3H-pyrrol-5-yl]benzenesulfonamide;bis(4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonamide);4-(2-phenylphenyl)benzenesulfonamide is C=S(N)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cccnc2)cc1.Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1.Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1.NS(=O)(=O)c1ccc(-c2ccccc2-c2ccccc2)cc1.NS(=O)(=O)c1ccc(C2=CCC(=O)N2c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-[1-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-4-(trifluoromethyl)imidazol-2-yl]pyridine;4-[1-(4-chlorophenyl)-2-oxo-3H-pyrrol-5-yl]benzenesulfonamide;bis(4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonamide);4-(2-phenylphenyl)benzenesulfonamide?
The InChIKey is URZHZZIJIJXNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2S.C16H13ClN2O3S.C16H13F3N4OS.2C16H14N2O3S/c19-22(20,21)16-12-10-15(11-13-16)18-9-5-4-8-17(18)14-6-2-1-3-7-14;17-12-3-5-13(6-4-12)19-15(9-10-16(19)20)11-1-7-14(8-2-11)23(18,21)22;1-25(20,24)13-6-4-12(5-7-13)23-10-14(16(17,18)19)22-15(23)11-3-2-8-21-9-11;2*1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h1-13H,(H2,19,20,21);1-9H,10H2,(H2,18,21,22);2-10H,1H2,(H2,20,24);2*2-10H,1H3,(H2,17,19,20).
What are the key properties of 3-[1-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-4-(trifluoromethyl)imidazol-2-yl]pyridine;4-[1-(4-chlorophenyl)-2-oxo-3H-pyrrol-5-yl]benzenesulfonamide;bis(4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonamide);4-(2-phenylphenyl)benzenesulfonamide?
3-[1-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-4-(trifluoromethyl)imidazol-2-yl]pyridine;4-[1-(4-chlorophenyl)-2-oxo-3H-pyrrol-5-yl]benzenesulfonamide;bis(4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonamide);4-(2-phenylphenyl)benzenesulfonamide has a molecular weight of 1653.30 g/mol, XLogP of 15.26, 15 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-4-(trifluoromethyl)imidazol-2-yl]pyridine;4-[1-(4-chlorophenyl)-2-oxo-3H-pyrrol-5-yl]benzenesulfonamide;bis(4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonamide);4-(2-phenylphenyl)benzenesulfonamide is sourced from PubChem (CID 161177329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).