N-butyl-4-[1-(4-fluorophenyl)indazol-5-yl]-N-phenyl-3-(trifluoromethyl)benzenesulfonamide

C30H25F4N3O2S — CID 46832236

IUPACN-butyl-4-[1-(4-fluorophenyl)indazol-5-yl]-N-phenyl-3-(trifluoromethyl)benzenesulfonamide
SMILESCCCCN(c1ccccc1)S(=O)(=O)c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIInChI=1S/C30H25F4N3O2S/c1-2-3-17-36(24-7-5-4-6-8-24)40(38,39)26-14-15-27(28(19-26)30(32,33)34)21-9-16-29-22(18-21)20-35-37(29)25-12-10-23(31)11-13-25/h4-16,18-20H,2-3,17H2,1H3
InChIKeyHREMNIGLVBCLQV-UHFFFAOYSA-N
MW567.61 g/mol
LogP7.85
Rot. Bonds8

About N-butyl-4-[1-(4-fluorophenyl)indazol-5-yl]-N-phenyl-3-(trifluoromethyl)benzenesulfonamide

N-butyl-4-[1-(4-fluorophenyl)indazol-5-yl]-N-phenyl-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 46832236) has the molecular formula C30H25F4N3O2S and a molecular weight of 567.61 g/mol. Its IUPAC name is N-butyl-4-[1-(4-fluorophenyl)indazol-5-yl]-N-phenyl-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-butyl-4-[1-(4-fluorophenyl)indazol-5-yl]-N-phenyl-3-(trifluoromethyl)benzenesulfonamide
PubChem CID46832236
Molecular FormulaC30H25F4N3O2S
Molecular Weight567.61 g/mol
Exact Mass567.16
IUPAC NameN-butyl-4-[1-(4-fluorophenyl)indazol-5-yl]-N-phenyl-3-(trifluoromethyl)benzenesulfonamide
SMILESCCCCN(c1ccccc1)S(=O)(=O)c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIInChI=1S/C30H25F4N3O2S/c1-2-3-17-36(24-7-5-4-6-8-24)40(38,39)26-14-15-27(28(19-26)30(32,33)34)21-9-16-29-22(18-21)20-35-37(29)25-12-10-23(31)11-13-25/h4-16,18-20H,2-3,17H2,1H3
InChIKeyHREMNIGLVBCLQV-UHFFFAOYSA-N
XLogP7.85
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.61
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[1-(4-fluorophenyl)indazol-5-yl]-N-phenyl-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-butyl-4-[1-(4-fluorophenyl)indazol-5-yl]-N-phenyl-3-(trifluoromethyl)benzenesulfonamide (CID 46832236) is N-butyl-4-[1-(4-fluorophenyl)indazol-5-yl]-N-phenyl-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-butyl-4-[1-(4-fluorophenyl)indazol-5-yl]-N-phenyl-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-butyl-4-[1-(4-fluorophenyl)indazol-5-yl]-N-phenyl-3-(trifluoromethyl)benzenesulfonamide is CCCCN(c1ccccc1)S(=O)(=O)c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1.
What is the InChIKey of N-butyl-4-[1-(4-fluorophenyl)indazol-5-yl]-N-phenyl-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is HREMNIGLVBCLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F4N3O2S/c1-2-3-17-36(24-7-5-4-6-8-24)40(38,39)26-14-15-27(28(19-26)30(32,33)34)21-9-16-29-22(18-21)20-35-37(29)25-12-10-23(31)11-13-25/h4-16,18-20H,2-3,17H2,1H3.
What are the key properties of N-butyl-4-[1-(4-fluorophenyl)indazol-5-yl]-N-phenyl-3-(trifluoromethyl)benzenesulfonamide?
N-butyl-4-[1-(4-fluorophenyl)indazol-5-yl]-N-phenyl-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 567.61 g/mol, XLogP of 7.85, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[1-(4-fluorophenyl)indazol-5-yl]-N-phenyl-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 46832236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).