2-bromo-N-[2-[4-[(3-chlorophenyl)-(2-methoxyphenyl)methylidene]piperidin-1-yl]ethyl]benzenesulfonamide

C27H28BrClN2O3S — CID 11273172

IUPAC2-bromo-N-[2-[4-[(3-chlorophenyl)-(2-methoxyphenyl)methylidene]piperidin-1-yl]ethyl]benzenesulfonamide
SMILESCOc1ccccc1C(=C1CCN(CCNS(=O)(=O)c2ccccc2Br)CC1)c1cccc(Cl)c1
InChIInChI=1S/C27H28BrClN2O3S/c1-34-25-11-4-2-9-23(25)27(21-7-6-8-22(29)19-21)20-13-16-31(17-14-20)18-15-30-35(32,33)26-12-5-3-10-24(26)28/h2-12,19,30H,13-18H2,1H3
InChIKeySRKMJRGNWAKRPM-UHFFFAOYSA-N
MW575.96 g/mol
LogP5.99
Rot. Bonds8

About 2-bromo-N-[2-[4-[(3-chlorophenyl)-(2-methoxyphenyl)methylidene]piperidin-1-yl]ethyl]benzenesulfonamide

2-bromo-N-[2-[4-[(3-chlorophenyl)-(2-methoxyphenyl)methylidene]piperidin-1-yl]ethyl]benzenesulfonamide (PubChem CID 11273172) has the molecular formula C27H28BrClN2O3S and a molecular weight of 575.96 g/mol. Its IUPAC name is 2-bromo-N-[2-[4-[(3-chlorophenyl)-(2-methoxyphenyl)methylidene]piperidin-1-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[2-[4-[(3-chlorophenyl)-(2-methoxyphenyl)methylidene]piperidin-1-yl]ethyl]benzenesulfonamide
PubChem CID11273172
Molecular FormulaC27H28BrClN2O3S
Molecular Weight575.96 g/mol
Exact Mass574.07
IUPAC Name2-bromo-N-[2-[4-[(3-chlorophenyl)-(2-methoxyphenyl)methylidene]piperidin-1-yl]ethyl]benzenesulfonamide
SMILESCOc1ccccc1C(=C1CCN(CCNS(=O)(=O)c2ccccc2Br)CC1)c1cccc(Cl)c1
InChIInChI=1S/C27H28BrClN2O3S/c1-34-25-11-4-2-9-23(25)27(21-7-6-8-22(29)19-21)20-13-16-31(17-14-20)18-15-30-35(32,33)26-12-5-3-10-24(26)28/h2-12,19,30H,13-18H2,1H3
InChIKeySRKMJRGNWAKRPM-UHFFFAOYSA-N
XLogP5.99
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.96
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]benzenesulfonamide
CID 42267824
2-bromo-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 60703082
3-[4-[(2-methoxyphenyl)-phenylmethylidene]piperidin-1-yl]-2,2-dimethylpropanoic acid
CID 143065867
5-chloro-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-methylbenzenesulfonamide
CID 42388721
3-bromo-2-chloro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 120999791
5-chloro-2-methyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 42267469
3-bromo-5-chloro-2-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 112812715
N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-bromo-4,5-dimethoxybenzenesulfonamide
CID 55697852
5-amino-4-bromo-2-methoxy-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 81397573
2-chloro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 90938157
2-bromo-N-[2-(5-bromo-2-methoxyphenyl)ethyl]benzenesulfonamide
CID 5181856
N-[2-(3-chlorophenyl)ethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 113098413

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-[4-[(3-chlorophenyl)-(2-methoxyphenyl)methylidene]piperidin-1-yl]ethyl]benzenesulfonamide?
The IUPAC name of 2-bromo-N-[2-[4-[(3-chlorophenyl)-(2-methoxyphenyl)methylidene]piperidin-1-yl]ethyl]benzenesulfonamide (CID 11273172) is 2-bromo-N-[2-[4-[(3-chlorophenyl)-(2-methoxyphenyl)methylidene]piperidin-1-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[2-[4-[(3-chlorophenyl)-(2-methoxyphenyl)methylidene]piperidin-1-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-N-[2-[4-[(3-chlorophenyl)-(2-methoxyphenyl)methylidene]piperidin-1-yl]ethyl]benzenesulfonamide is COc1ccccc1C(=C1CCN(CCNS(=O)(=O)c2ccccc2Br)CC1)c1cccc(Cl)c1.
What is the InChIKey of 2-bromo-N-[2-[4-[(3-chlorophenyl)-(2-methoxyphenyl)methylidene]piperidin-1-yl]ethyl]benzenesulfonamide?
The InChIKey is SRKMJRGNWAKRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrClN2O3S/c1-34-25-11-4-2-9-23(25)27(21-7-6-8-22(29)19-21)20-13-16-31(17-14-20)18-15-30-35(32,33)26-12-5-3-10-24(26)28/h2-12,19,30H,13-18H2,1H3.
What are the key properties of 2-bromo-N-[2-[4-[(3-chlorophenyl)-(2-methoxyphenyl)methylidene]piperidin-1-yl]ethyl]benzenesulfonamide?
2-bromo-N-[2-[4-[(3-chlorophenyl)-(2-methoxyphenyl)methylidene]piperidin-1-yl]ethyl]benzenesulfonamide has a molecular weight of 575.96 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-[4-[(3-chlorophenyl)-(2-methoxyphenyl)methylidene]piperidin-1-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 11273172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).