N-(2-bromo-5-methylphenyl)-4-chloro-3-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazine-1-carbonyl]benzenesulfonamide

C28H29BrClN3O5S — CID 166346271

IUPACN-(2-bromo-5-methylphenyl)-4-chloro-3-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazine-1-carbonyl]benzenesulfonamide
SMILESCc1ccc(Br)c(NS(=O)(=O)c2ccc(Cl)c(C(=O)N3CCN(C(=O)COc4cccc(C)c4C)CC3)c2)c1
InChIInChI=1S/C28H29BrClN3O5S/c1-18-7-9-23(29)25(15-18)31-39(36,37)21-8-10-24(30)22(16-21)28(35)33-13-11-32(12-14-33)27(34)17-38-26-6-4-5-19(2)20(26)3/h4-10,15-16,31H,11-14,17H2,1-3H3
InChIKeyIWRSHMILWKVZAH-UHFFFAOYSA-N
MW634.98 g/mol
LogP5.19
Rot. Bonds7

About N-(2-bromo-5-methylphenyl)-4-chloro-3-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazine-1-carbonyl]benzenesulfonamide

N-(2-bromo-5-methylphenyl)-4-chloro-3-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazine-1-carbonyl]benzenesulfonamide (PubChem CID 166346271) has the molecular formula C28H29BrClN3O5S and a molecular weight of 634.98 g/mol. Its IUPAC name is N-(2-bromo-5-methylphenyl)-4-chloro-3-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromo-5-methylphenyl)-4-chloro-3-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazine-1-carbonyl]benzenesulfonamide
PubChem CID166346271
Molecular FormulaC28H29BrClN3O5S
Molecular Weight634.98 g/mol
Exact Mass633.07
IUPAC NameN-(2-bromo-5-methylphenyl)-4-chloro-3-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazine-1-carbonyl]benzenesulfonamide
SMILESCc1ccc(Br)c(NS(=O)(=O)c2ccc(Cl)c(C(=O)N3CCN(C(=O)COc4cccc(C)c4C)CC3)c2)c1
InChIInChI=1S/C28H29BrClN3O5S/c1-18-7-9-23(29)25(15-18)31-39(36,37)21-8-10-24(30)22(16-21)28(35)33-13-11-32(12-14-33)27(34)17-38-26-6-4-5-19(2)20(26)3/h4-10,15-16,31H,11-14,17H2,1-3H3
InChIKeyIWRSHMILWKVZAH-UHFFFAOYSA-N
XLogP5.19
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.98
LogP ≤ 55.19
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-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazine-1-carbonyl]benzenesulfonamide?
The IUPAC name of N-(2-bromo-5-methylphenyl)-4-chloro-3-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazine-1-carbonyl]benzenesulfonamide (CID 166346271) is N-(2-bromo-5-methylphenyl)-4-chloro-3-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-(2-bromo-5-methylphenyl)-4-chloro-3-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N-(2-bromo-5-methylphenyl)-4-chloro-3-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazine-1-carbonyl]benzenesulfonamide is Cc1ccc(Br)c(NS(=O)(=O)c2ccc(Cl)c(C(=O)N3CCN(C(=O)COc4cccc(C)c4C)CC3)c2)c1.
What is the InChIKey of N-(2-bromo-5-methylphenyl)-4-chloro-3-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazine-1-carbonyl]benzenesulfonamide?
The InChIKey is IWRSHMILWKVZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrClN3O5S/c1-18-7-9-23(29)25(15-18)31-39(36,37)21-8-10-24(30)22(16-21)28(35)33-13-11-32(12-14-33)27(34)17-38-26-6-4-5-19(2)20(26)3/h4-10,15-16,31H,11-14,17H2,1-3H3.
What are the key properties of N-(2-bromo-5-methylphenyl)-4-chloro-3-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazine-1-carbonyl]benzenesulfonamide?
N-(2-bromo-5-methylphenyl)-4-chloro-3-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazine-1-carbonyl]benzenesulfonamide has a molecular weight of 634.98 g/mol, XLogP of 5.19, 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-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 166346271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).