N-(2-bromo-5-methylphenyl)-4-chloro-3-[3-(3,5-dimethoxyphenyl)-3-fluoropyrrolidine-1-carbonyl]benzenesulfonamide

C26H25BrClFN2O5S — CID 166353244

IUPACN-(2-bromo-5-methylphenyl)-4-chloro-3-[3-(3,5-dimethoxyphenyl)-3-fluoropyrrolidine-1-carbonyl]benzenesulfonamide
SMILESCOc1cc(OC)cc(C2(F)CCN(C(=O)c3cc(S(=O)(=O)Nc4cc(C)ccc4Br)ccc3Cl)C2)c1
InChIInChI=1S/C26H25BrClFN2O5S/c1-16-4-6-22(27)24(10-16)30-37(33,34)20-5-7-23(28)21(14-20)25(32)31-9-8-26(29,15-31)17-11-18(35-2)13-19(12-17)36-3/h4-7,10-14,30H,8-9,15H2,1-3H3
InChIKeyJZJZIBCYMDVWHN-UHFFFAOYSA-N
MW611.92 g/mol
LogP5.94
Rot. Bonds7

About N-(2-bromo-5-methylphenyl)-4-chloro-3-[3-(3,5-dimethoxyphenyl)-3-fluoropyrrolidine-1-carbonyl]benzenesulfonamide

N-(2-bromo-5-methylphenyl)-4-chloro-3-[3-(3,5-dimethoxyphenyl)-3-fluoropyrrolidine-1-carbonyl]benzenesulfonamide (PubChem CID 166353244) has the molecular formula C26H25BrClFN2O5S and a molecular weight of 611.92 g/mol. Its IUPAC name is N-(2-bromo-5-methylphenyl)-4-chloro-3-[3-(3,5-dimethoxyphenyl)-3-fluoropyrrolidine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromo-5-methylphenyl)-4-chloro-3-[3-(3,5-dimethoxyphenyl)-3-fluoropyrrolidine-1-carbonyl]benzenesulfonamide
PubChem CID166353244
Molecular FormulaC26H25BrClFN2O5S
Molecular Weight611.92 g/mol
Exact Mass610.03
IUPAC NameN-(2-bromo-5-methylphenyl)-4-chloro-3-[3-(3,5-dimethoxyphenyl)-3-fluoropyrrolidine-1-carbonyl]benzenesulfonamide
SMILESCOc1cc(OC)cc(C2(F)CCN(C(=O)c3cc(S(=O)(=O)Nc4cc(C)ccc4Br)ccc3Cl)C2)c1
InChIInChI=1S/C26H25BrClFN2O5S/c1-16-4-6-22(27)24(10-16)30-37(33,34)20-5-7-23(28)21(14-20)25(32)31-9-8-26(29,15-31)17-11-18(35-2)13-19(12-17)36-3/h4-7,10-14,30H,8-9,15H2,1-3H3
InChIKeyJZJZIBCYMDVWHN-UHFFFAOYSA-N
XLogP5.94
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.92
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-5-methylphenyl)-4-chloro-3-[3-(3,5-dimethoxyphenyl)-3-fluoropyrrolidine-1-carbonyl]benzenesulfonamide?
The IUPAC name of N-(2-bromo-5-methylphenyl)-4-chloro-3-[3-(3,5-dimethoxyphenyl)-3-fluoropyrrolidine-1-carbonyl]benzenesulfonamide (CID 166353244) is N-(2-bromo-5-methylphenyl)-4-chloro-3-[3-(3,5-dimethoxyphenyl)-3-fluoropyrrolidine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-(2-bromo-5-methylphenyl)-4-chloro-3-[3-(3,5-dimethoxyphenyl)-3-fluoropyrrolidine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N-(2-bromo-5-methylphenyl)-4-chloro-3-[3-(3,5-dimethoxyphenyl)-3-fluoropyrrolidine-1-carbonyl]benzenesulfonamide is COc1cc(OC)cc(C2(F)CCN(C(=O)c3cc(S(=O)(=O)Nc4cc(C)ccc4Br)ccc3Cl)C2)c1.
What is the InChIKey of N-(2-bromo-5-methylphenyl)-4-chloro-3-[3-(3,5-dimethoxyphenyl)-3-fluoropyrrolidine-1-carbonyl]benzenesulfonamide?
The InChIKey is JZJZIBCYMDVWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrClFN2O5S/c1-16-4-6-22(27)24(10-16)30-37(33,34)20-5-7-23(28)21(14-20)25(32)31-9-8-26(29,15-31)17-11-18(35-2)13-19(12-17)36-3/h4-7,10-14,30H,8-9,15H2,1-3H3.
What are the key properties of N-(2-bromo-5-methylphenyl)-4-chloro-3-[3-(3,5-dimethoxyphenyl)-3-fluoropyrrolidine-1-carbonyl]benzenesulfonamide?
N-(2-bromo-5-methylphenyl)-4-chloro-3-[3-(3,5-dimethoxyphenyl)-3-fluoropyrrolidine-1-carbonyl]benzenesulfonamide has a molecular weight of 611.92 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-5-methylphenyl)-4-chloro-3-[3-(3,5-dimethoxyphenyl)-3-fluoropyrrolidine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 166353244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).