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

C29H22Cl2FN5O4S2 — CID 3950502

IUPAC2,5-dichloro-N-[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)c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C29H22Cl2FN5O4S2/c30-21-8-15-25(31)27(17-21)43(40,41)35-26(16-19-4-2-1-3-5-19)28-33-34-29(42-18-20-6-9-22(32)10-7-20)36(28)23-11-13-24(14-12-23)37(38)39/h1-15,17,26,35H,16,18H2
InChIKeyXDGSLWMTMXTKQP-UHFFFAOYSA-N
MW658.56 g/mol
LogP7.18
Rot. Bonds11

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

2,5-dichloro-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide (PubChem CID 3950502) has the molecular formula C29H22Cl2FN5O4S2 and a molecular weight of 658.56 g/mol. Its IUPAC name is 2,5-dichloro-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dichloro-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide
PubChem CID3950502
Molecular FormulaC29H22Cl2FN5O4S2
Molecular Weight658.56 g/mol
Exact Mass657.05
IUPAC Name2,5-dichloro-N-[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)c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C29H22Cl2FN5O4S2/c30-21-8-15-25(31)27(17-21)43(40,41)35-26(16-19-4-2-1-3-5-19)28-33-34-29(42-18-20-6-9-22(32)10-7-20)36(28)23-11-13-24(14-12-23)37(38)39/h1-15,17,26,35H,16,18H2
InChIKeyXDGSLWMTMXTKQP-UHFFFAOYSA-N
XLogP7.18
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.56
LogP ≤ 57.18
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

N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide
CID 4045549
N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfonamide
CID 4239518
4-chloro-N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide
CID 4263795
3-chloro-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2,2-dimethylpropanamide
CID 42746682
(E)-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-phenylprop-2-enamide
CID 42746697
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methoxybenzamide
CID 42746698
1-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(2-methoxyphenyl)urea
CID 3892374
4-methoxy-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide
CID 3953971
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-methoxybenzamide
CID 42746692
1-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-3-(2,4-dichlorophenyl)urea
CID 4317911
4-chloro-N-[(1R)-1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
CID 98418240
1-(3,4-dichlorophenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 42659336

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide?
The IUPAC name of 2,5-dichloro-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide (CID 3950502) is 2,5-dichloro-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide.
What is the SMILES notation for 2,5-dichloro-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide?
The canonical SMILES for 2,5-dichloro-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)c2cc(Cl)ccc2Cl)cc1.
What is the InChIKey of 2,5-dichloro-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide?
The InChIKey is XDGSLWMTMXTKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22Cl2FN5O4S2/c30-21-8-15-25(31)27(17-21)43(40,41)35-26(16-19-4-2-1-3-5-19)28-33-34-29(42-18-20-6-9-22(32)10-7-20)36(28)23-11-13-24(14-12-23)37(38)39/h1-15,17,26,35H,16,18H2.
What are the key properties of 2,5-dichloro-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide?
2,5-dichloro-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide has a molecular weight of 658.56 g/mol, XLogP of 7.18, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide is sourced from PubChem (CID 3950502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).