N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide

C29H24FN5O4S2 — CID 4045549

IUPACN-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(-n2c(SCc3ccc(F)cc3)nnc2C(Cc2ccccc2)NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C29H24FN5O4S2/c30-23-13-11-22(12-14-23)20-40-29-32-31-28(34(29)24-15-17-25(18-16-24)35(36)37)27(19-21-7-3-1-4-8-21)33-41(38,39)26-9-5-2-6-10-26/h1-18,27,33H,19-20H2
InChIKeyZAWJARKLRCENKH-UHFFFAOYSA-N
MW589.67 g/mol
LogP5.87
Rot. Bonds11

About N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide

N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide (PubChem CID 4045549) has the molecular formula C29H24FN5O4S2 and a molecular weight of 589.67 g/mol. Its IUPAC name is N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide
PubChem CID4045549
Molecular FormulaC29H24FN5O4S2
Molecular Weight589.67 g/mol
Exact Mass589.13
IUPAC NameN-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(-n2c(SCc3ccc(F)cc3)nnc2C(Cc2ccccc2)NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C29H24FN5O4S2/c30-23-13-11-22(12-14-23)20-40-29-32-31-28(34(29)24-15-17-25(18-16-24)35(36)37)27(19-21-7-3-1-4-8-21)33-41(38,39)26-9-5-2-6-10-26/h1-18,27,33H,19-20H2
InChIKeyZAWJARKLRCENKH-UHFFFAOYSA-N
XLogP5.87
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.67
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,5-dichloro-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide
CID 3950502
4-methoxy-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide
CID 3953971
(E)-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-phenylprop-2-enamide
CID 42746697
3-chloro-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2,2-dimethylpropanamide
CID 42746682
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methoxybenzamide
CID 42746698
N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfonamide
CID 4239518
1-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(2-methoxyphenyl)urea
CID 3892374
4-chloro-N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide
CID 4263795
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-methoxybenzamide
CID 42746692
N-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2,6-dimethoxybenzamide
CID 42748697
3-fluoro-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
CID 4519304
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-3-methylbutanamide
CID 42745886

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide?
The IUPAC name of N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide (CID 4045549) is N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide.
What is the SMILES notation for N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide?
The canonical SMILES for N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide is O=[N+]([O-])c1ccc(-n2c(SCc3ccc(F)cc3)nnc2C(Cc2ccccc2)NS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide?
The InChIKey is ZAWJARKLRCENKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN5O4S2/c30-23-13-11-22(12-14-23)20-40-29-32-31-28(34(29)24-15-17-25(18-16-24)35(36)37)27(19-21-7-3-1-4-8-21)33-41(38,39)26-9-5-2-6-10-26/h1-18,27,33H,19-20H2.
What are the key properties of N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide?
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide has a molecular weight of 589.67 g/mol, XLogP of 5.87, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide is sourced from PubChem (CID 4045549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).