N-(2-bromo-5-methylphenyl)-4-chloro-3-[4-[(3-fluoro-4-methoxyphenyl)methoxy]piperidine-1-carbonyl]benzenesulfonamide

C27H27BrClFN2O5S — CID 166345796

IUPACN-(2-bromo-5-methylphenyl)-4-chloro-3-[4-[(3-fluoro-4-methoxyphenyl)methoxy]piperidine-1-carbonyl]benzenesulfonamide
SMILESCOc1ccc(COC2CCN(C(=O)c3cc(S(=O)(=O)Nc4cc(C)ccc4Br)ccc3Cl)CC2)cc1F
InChIInChI=1S/C27H27BrClFN2O5S/c1-17-3-6-22(28)25(13-17)31-38(34,35)20-5-7-23(29)21(15-20)27(33)32-11-9-19(10-12-32)37-16-18-4-8-26(36-2)24(30)14-18/h3-8,13-15,19,31H,9-12,16H2,1-2H3
InChIKeyAIBFJKZZDUALQM-UHFFFAOYSA-N
MW625.94 g/mol
LogP6.18
Rot. Bonds8

About N-(2-bromo-5-methylphenyl)-4-chloro-3-[4-[(3-fluoro-4-methoxyphenyl)methoxy]piperidine-1-carbonyl]benzenesulfonamide

N-(2-bromo-5-methylphenyl)-4-chloro-3-[4-[(3-fluoro-4-methoxyphenyl)methoxy]piperidine-1-carbonyl]benzenesulfonamide (PubChem CID 166345796) has the molecular formula C27H27BrClFN2O5S and a molecular weight of 625.94 g/mol. Its IUPAC name is N-(2-bromo-5-methylphenyl)-4-chloro-3-[4-[(3-fluoro-4-methoxyphenyl)methoxy]piperidine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromo-5-methylphenyl)-4-chloro-3-[4-[(3-fluoro-4-methoxyphenyl)methoxy]piperidine-1-carbonyl]benzenesulfonamide
PubChem CID166345796
Molecular FormulaC27H27BrClFN2O5S
Molecular Weight625.94 g/mol
Exact Mass624.05
IUPAC NameN-(2-bromo-5-methylphenyl)-4-chloro-3-[4-[(3-fluoro-4-methoxyphenyl)methoxy]piperidine-1-carbonyl]benzenesulfonamide
SMILESCOc1ccc(COC2CCN(C(=O)c3cc(S(=O)(=O)Nc4cc(C)ccc4Br)ccc3Cl)CC2)cc1F
InChIInChI=1S/C27H27BrClFN2O5S/c1-17-3-6-22(28)25(13-17)31-38(34,35)20-5-7-23(29)21(15-20)27(33)32-11-9-19(10-12-32)37-16-18-4-8-26(36-2)24(30)14-18/h3-8,13-15,19,31H,9-12,16H2,1-2H3
InChIKeyAIBFJKZZDUALQM-UHFFFAOYSA-N
XLogP6.18
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.94
LogP ≤ 56.18
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-[(3-fluoro-4-methoxyphenyl)methoxy]piperidine-1-carbonyl]benzenesulfonamide?
The IUPAC name of N-(2-bromo-5-methylphenyl)-4-chloro-3-[4-[(3-fluoro-4-methoxyphenyl)methoxy]piperidine-1-carbonyl]benzenesulfonamide (CID 166345796) is N-(2-bromo-5-methylphenyl)-4-chloro-3-[4-[(3-fluoro-4-methoxyphenyl)methoxy]piperidine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-(2-bromo-5-methylphenyl)-4-chloro-3-[4-[(3-fluoro-4-methoxyphenyl)methoxy]piperidine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N-(2-bromo-5-methylphenyl)-4-chloro-3-[4-[(3-fluoro-4-methoxyphenyl)methoxy]piperidine-1-carbonyl]benzenesulfonamide is COc1ccc(COC2CCN(C(=O)c3cc(S(=O)(=O)Nc4cc(C)ccc4Br)ccc3Cl)CC2)cc1F.
What is the InChIKey of N-(2-bromo-5-methylphenyl)-4-chloro-3-[4-[(3-fluoro-4-methoxyphenyl)methoxy]piperidine-1-carbonyl]benzenesulfonamide?
The InChIKey is AIBFJKZZDUALQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrClFN2O5S/c1-17-3-6-22(28)25(13-17)31-38(34,35)20-5-7-23(29)21(15-20)27(33)32-11-9-19(10-12-32)37-16-18-4-8-26(36-2)24(30)14-18/h3-8,13-15,19,31H,9-12,16H2,1-2H3.
What are the key properties of N-(2-bromo-5-methylphenyl)-4-chloro-3-[4-[(3-fluoro-4-methoxyphenyl)methoxy]piperidine-1-carbonyl]benzenesulfonamide?
N-(2-bromo-5-methylphenyl)-4-chloro-3-[4-[(3-fluoro-4-methoxyphenyl)methoxy]piperidine-1-carbonyl]benzenesulfonamide has a molecular weight of 625.94 g/mol, XLogP of 6.18, 8 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-[(3-fluoro-4-methoxyphenyl)methoxy]piperidine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 166345796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).