4-[[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-chlorophenyl]methylamino]piperidine-1-carboxylic acid

C21H24BrClN2O3S — CID 22744690

IUPAC4-[[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-chlorophenyl]methylamino]piperidine-1-carboxylic acid
SMILESCOc1ccc(Br)cc1CSc1c(Cl)cccc1CNC1CCN(C(=O)O)CC1
InChIInChI=1S/C21H24BrClN2O3S/c1-28-19-6-5-16(22)11-15(19)13-29-20-14(3-2-4-18(20)23)12-24-17-7-9-25(10-8-17)21(26)27/h2-6,11,17,24H,7-10,12-13H2,1H3,(H,26,27)
InChIKeyMUNFALRJTIKPTL-UHFFFAOYSA-N
MW499.86 g/mol
LogP5.64
Rot. Bonds7

About 4-[[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-chlorophenyl]methylamino]piperidine-1-carboxylic acid

4-[[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-chlorophenyl]methylamino]piperidine-1-carboxylic acid (PubChem CID 22744690) has the molecular formula C21H24BrClN2O3S and a molecular weight of 499.86 g/mol. Its IUPAC name is 4-[[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-chlorophenyl]methylamino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-chlorophenyl]methylamino]piperidine-1-carboxylic acid
PubChem CID22744690
Molecular FormulaC21H24BrClN2O3S
Molecular Weight499.86 g/mol
Exact Mass498.04
IUPAC Name4-[[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-chlorophenyl]methylamino]piperidine-1-carboxylic acid
SMILESCOc1ccc(Br)cc1CSc1c(Cl)cccc1CNC1CCN(C(=O)O)CC1
InChIInChI=1S/C21H24BrClN2O3S/c1-28-19-6-5-16(22)11-15(19)13-29-20-14(3-2-4-18(20)23)12-24-17-7-9-25(10-8-17)21(26)27/h2-6,11,17,24H,7-10,12-13H2,1H3,(H,26,27)
InChIKeyMUNFALRJTIKPTL-UHFFFAOYSA-N
XLogP5.64
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.86
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(5-bromo-2-methoxyphenyl)methylamino]piperidin-1-yl]ethanone
CID 43224255
1-[4-[(5-bromo-2-chlorophenyl)methylamino]piperidin-1-yl]ethanone
CID 103792409
N-[(5-bromo-2-methoxyphenyl)methyl]cycloheptanamine
CID 792004
1-[4-[(3-bromo-2-tert-butylsulfanylphenyl)methylamino]piperidin-1-yl]ethanone
CID 126835326
1-[4-[(2,3-dichlorophenyl)methylamino]piperidin-1-yl]ethanone
CID 43224238
4-bromo-2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]benzoic acid
CID 115382068
1-[4-[(4-bromo-2-fluorophenyl)methylamino]piperidin-1-yl]ethanone
CID 43224288
4-bromo-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]benzoic acid
CID 115382052
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(2-chlorophenyl)methanamine;hydrochloride
CID 17289791
2-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 43277676
cyclopropyl-[4-[(4-methoxynaphthalen-1-yl)methylamino]piperidin-1-yl]methanone
CID 56808713
(3R)-1-acetyl-N-[(5-bromo-2-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 52512867

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-chlorophenyl]methylamino]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-chlorophenyl]methylamino]piperidine-1-carboxylic acid (CID 22744690) is 4-[[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-chlorophenyl]methylamino]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-chlorophenyl]methylamino]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-chlorophenyl]methylamino]piperidine-1-carboxylic acid is COc1ccc(Br)cc1CSc1c(Cl)cccc1CNC1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-chlorophenyl]methylamino]piperidine-1-carboxylic acid?
The InChIKey is MUNFALRJTIKPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrClN2O3S/c1-28-19-6-5-16(22)11-15(19)13-29-20-14(3-2-4-18(20)23)12-24-17-7-9-25(10-8-17)21(26)27/h2-6,11,17,24H,7-10,12-13H2,1H3,(H,26,27).
What are the key properties of 4-[[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-chlorophenyl]methylamino]piperidine-1-carboxylic acid?
4-[[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-chlorophenyl]methylamino]piperidine-1-carboxylic acid has a molecular weight of 499.86 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-chlorophenyl]methylamino]piperidine-1-carboxylic acid is sourced from PubChem (CID 22744690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).