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

C27H26BrClN2O5S — CID 166354162

IUPACN-(2-bromo-5-methylphenyl)-4-chloro-3-[3-(3-methoxybenzoyl)piperidine-1-carbonyl]benzenesulfonamide
SMILESCOc1cccc(C(=O)C2CCCN(C(=O)c3cc(S(=O)(=O)Nc4cc(C)ccc4Br)ccc3Cl)C2)c1
InChIInChI=1S/C27H26BrClN2O5S/c1-17-8-10-23(28)25(13-17)30-37(34,35)21-9-11-24(29)22(15-21)27(33)31-12-4-6-19(16-31)26(32)18-5-3-7-20(14-18)36-2/h3,5,7-11,13-15,19,30H,4,6,12,16H2,1-2H3
InChIKeyYHIHCWPRYLRMAR-UHFFFAOYSA-N
MW605.94 g/mol
LogP5.96
Rot. Bonds7

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

N-(2-bromo-5-methylphenyl)-4-chloro-3-[3-(3-methoxybenzoyl)piperidine-1-carbonyl]benzenesulfonamide (PubChem CID 166354162) has the molecular formula C27H26BrClN2O5S and a molecular weight of 605.94 g/mol. Its IUPAC name is N-(2-bromo-5-methylphenyl)-4-chloro-3-[3-(3-methoxybenzoyl)piperidine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromo-5-methylphenyl)-4-chloro-3-[3-(3-methoxybenzoyl)piperidine-1-carbonyl]benzenesulfonamide
PubChem CID166354162
Molecular FormulaC27H26BrClN2O5S
Molecular Weight605.94 g/mol
Exact Mass604.04
IUPAC NameN-(2-bromo-5-methylphenyl)-4-chloro-3-[3-(3-methoxybenzoyl)piperidine-1-carbonyl]benzenesulfonamide
SMILESCOc1cccc(C(=O)C2CCCN(C(=O)c3cc(S(=O)(=O)Nc4cc(C)ccc4Br)ccc3Cl)C2)c1
InChIInChI=1S/C27H26BrClN2O5S/c1-17-8-10-23(28)25(13-17)30-37(34,35)21-9-11-24(29)22(15-21)27(33)31-12-4-6-19(16-31)26(32)18-5-3-7-20(14-18)36-2/h3,5,7-11,13-15,19,30H,4,6,12,16H2,1-2H3
InChIKeyYHIHCWPRYLRMAR-UHFFFAOYSA-N
XLogP5.96
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.94
LogP ≤ 55.96
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-methoxybenzoyl)piperidine-1-carbonyl]benzenesulfonamide?
The IUPAC name of N-(2-bromo-5-methylphenyl)-4-chloro-3-[3-(3-methoxybenzoyl)piperidine-1-carbonyl]benzenesulfonamide (CID 166354162) is N-(2-bromo-5-methylphenyl)-4-chloro-3-[3-(3-methoxybenzoyl)piperidine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-(2-bromo-5-methylphenyl)-4-chloro-3-[3-(3-methoxybenzoyl)piperidine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N-(2-bromo-5-methylphenyl)-4-chloro-3-[3-(3-methoxybenzoyl)piperidine-1-carbonyl]benzenesulfonamide is COc1cccc(C(=O)C2CCCN(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-methoxybenzoyl)piperidine-1-carbonyl]benzenesulfonamide?
The InChIKey is YHIHCWPRYLRMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrClN2O5S/c1-17-8-10-23(28)25(13-17)30-37(34,35)21-9-11-24(29)22(15-21)27(33)31-12-4-6-19(16-31)26(32)18-5-3-7-20(14-18)36-2/h3,5,7-11,13-15,19,30H,4,6,12,16H2,1-2H3.
What are the key properties of N-(2-bromo-5-methylphenyl)-4-chloro-3-[3-(3-methoxybenzoyl)piperidine-1-carbonyl]benzenesulfonamide?
N-(2-bromo-5-methylphenyl)-4-chloro-3-[3-(3-methoxybenzoyl)piperidine-1-carbonyl]benzenesulfonamide has a molecular weight of 605.94 g/mol, XLogP of 5.96, 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-methoxybenzoyl)piperidine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 166354162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).