N-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-2-bromo-4-(trifluoromethyl)benzenesulfonamide

C26H23BrF3N3O5S — CID 71456761

IUPACN-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-2-bromo-4-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ccc(C2=NN(C(C)=O)C(c3ccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4Br)cc3)C2)cc1OC
InChIInChI=1S/C26H23BrF3N3O5S/c1-15(34)33-22(14-21(31-33)17-6-10-23(37-2)24(12-17)38-3)16-4-8-19(9-5-16)32-39(35,36)25-11-7-18(13-20(25)27)26(28,29)30/h4-13,22,32H,14H2,1-3H3
InChIKeySWKBDLZGOWTUQK-UHFFFAOYSA-N
MW626.45 g/mol
LogP5.98
Rot. Bonds7

About N-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-2-bromo-4-(trifluoromethyl)benzenesulfonamide

N-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-2-bromo-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 71456761) has the molecular formula C26H23BrF3N3O5S and a molecular weight of 626.45 g/mol. Its IUPAC name is N-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-2-bromo-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-2-bromo-4-(trifluoromethyl)benzenesulfonamide
PubChem CID71456761
Molecular FormulaC26H23BrF3N3O5S
Molecular Weight626.45 g/mol
Exact Mass625.05
IUPAC NameN-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-2-bromo-4-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ccc(C2=NN(C(C)=O)C(c3ccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4Br)cc3)C2)cc1OC
InChIInChI=1S/C26H23BrF3N3O5S/c1-15(34)33-22(14-21(31-33)17-6-10-23(37-2)24(12-17)38-3)16-4-8-19(9-5-16)32-39(35,36)25-11-7-18(13-20(25)27)26(28,29)30/h4-13,22,32H,14H2,1-3H3
InChIKeySWKBDLZGOWTUQK-UHFFFAOYSA-N
XLogP5.98
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.45
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-2-bromo-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-2-bromo-4-(trifluoromethyl)benzenesulfonamide (CID 71456761) is N-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-2-bromo-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-2-bromo-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-2-bromo-4-(trifluoromethyl)benzenesulfonamide is COc1ccc(C2=NN(C(C)=O)C(c3ccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4Br)cc3)C2)cc1OC.
What is the InChIKey of N-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-2-bromo-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is SWKBDLZGOWTUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrF3N3O5S/c1-15(34)33-22(14-21(31-33)17-6-10-23(37-2)24(12-17)38-3)16-4-8-19(9-5-16)32-39(35,36)25-11-7-18(13-20(25)27)26(28,29)30/h4-13,22,32H,14H2,1-3H3.
What are the key properties of N-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-2-bromo-4-(trifluoromethyl)benzenesulfonamide?
N-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-2-bromo-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 626.45 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-2-bromo-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 71456761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).