N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]naphthalene-2-sulfonamide

C28H25FN4O2S2 — CID 4273930

IUPACN-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]naphthalene-2-sulfonamide
SMILESCc1ccc(-n2c(SCc3ccc(F)cc3)nnc2C(C)NS(=O)(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C28H25FN4O2S2/c1-19-7-14-25(15-8-19)33-27(30-31-28(33)36-18-21-9-12-24(29)13-10-21)20(2)32-37(34,35)26-16-11-22-5-3-4-6-23(22)17-26/h3-17,20,32H,18H2,1-2H3
InChIKeyOFTRIFUWVBUMMM-UHFFFAOYSA-N
MW532.67 g/mol
LogP6.20
Rot. Bonds8

About N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]naphthalene-2-sulfonamide

N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]naphthalene-2-sulfonamide (PubChem CID 4273930) has the molecular formula C28H25FN4O2S2 and a molecular weight of 532.67 g/mol. Its IUPAC name is N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]naphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]naphthalene-2-sulfonamide
PubChem CID4273930
Molecular FormulaC28H25FN4O2S2
Molecular Weight532.67 g/mol
Exact Mass532.14
IUPAC NameN-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]naphthalene-2-sulfonamide
SMILESCc1ccc(-n2c(SCc3ccc(F)cc3)nnc2C(C)NS(=O)(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C28H25FN4O2S2/c1-19-7-14-25(15-8-19)33-27(30-31-28(33)36-18-21-9-12-24(29)13-10-21)20(2)32-37(34,35)26-16-11-22-5-3-4-6-23(22)17-26/h3-17,20,32H,18H2,1-2H3
InChIKeyOFTRIFUWVBUMMM-UHFFFAOYSA-N
XLogP6.20
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.67
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 42750533
N-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 42750529
4-bromo-N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 3632970
N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 3269401
4-bromo-N-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 42753474
1-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-phenylurea
CID 3947802
4-(4-fluorophenyl)-3-methyl-5-(naphthalen-2-ylmethylsulfanyl)-1,2,4-triazole
CID 126096387
N-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-fluorobenzenesulfonamide
CID 3616206
4-(4-fluorophenyl)-3-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 126101237
3-[(4-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazole
CID 23407850
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide
CID 4045549
N-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]ethanesulfonamide
CID 42753478

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]naphthalene-2-sulfonamide?
The IUPAC name of N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]naphthalene-2-sulfonamide (CID 4273930) is N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]naphthalene-2-sulfonamide.
What is the SMILES notation for N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]naphthalene-2-sulfonamide?
The canonical SMILES for N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]naphthalene-2-sulfonamide is Cc1ccc(-n2c(SCc3ccc(F)cc3)nnc2C(C)NS(=O)(=O)c2ccc3ccccc3c2)cc1.
What is the InChIKey of N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]naphthalene-2-sulfonamide?
The InChIKey is OFTRIFUWVBUMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O2S2/c1-19-7-14-25(15-8-19)33-27(30-31-28(33)36-18-21-9-12-24(29)13-10-21)20(2)32-37(34,35)26-16-11-22-5-3-4-6-23(22)17-26/h3-17,20,32H,18H2,1-2H3.
What are the key properties of N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]naphthalene-2-sulfonamide?
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]naphthalene-2-sulfonamide has a molecular weight of 532.67 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]naphthalene-2-sulfonamide is sourced from PubChem (CID 4273930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).