2-bromo-5-chloro-4-methoxy-N-[[(3S)-piperidin-3-yl]methyl]benzenesulfonamide

C13H18BrClN2O3S — CID 124686383

IUPAC2-bromo-5-chloro-4-methoxy-N-[[(3S)-piperidin-3-yl]methyl]benzenesulfonamide
SMILESCOc1cc(Br)c(S(=O)(=O)NC[C@H]2CCCNC2)cc1Cl
InChIInChI=1S/C13H18BrClN2O3S/c1-20-12-5-10(14)13(6-11(12)15)21(18,19)17-8-9-3-2-4-16-7-9/h5-6,9,16-17H,2-4,7-8H2,1H3/t9-/m0/s1
InChIKeyHJXKAUGPYRFLEO-VIFPVBQESA-N
MW397.72 g/mol
LogP2.39
Rot. Bonds5

About 2-bromo-5-chloro-4-methoxy-N-[[(3S)-piperidin-3-yl]methyl]benzenesulfonamide

2-bromo-5-chloro-4-methoxy-N-[[(3S)-piperidin-3-yl]methyl]benzenesulfonamide (PubChem CID 124686383) has the molecular formula C13H18BrClN2O3S and a molecular weight of 397.72 g/mol. Its IUPAC name is 2-bromo-5-chloro-4-methoxy-N-[[(3S)-piperidin-3-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-5-chloro-4-methoxy-N-[[(3S)-piperidin-3-yl]methyl]benzenesulfonamide
PubChem CID124686383
Molecular FormulaC13H18BrClN2O3S
Molecular Weight397.72 g/mol
Exact Mass395.99
IUPAC Name2-bromo-5-chloro-4-methoxy-N-[[(3S)-piperidin-3-yl]methyl]benzenesulfonamide
SMILESCOc1cc(Br)c(S(=O)(=O)NC[C@H]2CCCNC2)cc1Cl
InChIInChI=1S/C13H18BrClN2O3S/c1-20-12-5-10(14)13(6-11(12)15)21(18,19)17-8-9-3-2-4-16-7-9/h5-6,9,16-17H,2-4,7-8H2,1H3/t9-/m0/s1
InChIKeyHJXKAUGPYRFLEO-VIFPVBQESA-N
XLogP2.39
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.72
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2,5-dimethoxy-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 120707894
4-bromo-5-chloro-2-fluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 120707871
5-bromo-2-chloro-N-[[(3S)-piperidin-3-yl]methyl]benzenesulfonamide
CID 124698506
5-bromo-2-chloro-N-(piperidin-3-ylmethyl)benzenesulfonamide
CID 119968718
4-methoxy-2-methyl-N-(piperidin-3-ylmethyl)-5-propan-2-ylbenzenesulfonamide
CID 120707882
2-bromo-6-chloro-4-fluoro-N-[[(3R)-piperidin-3-yl]methyl]benzenesulfonamide
CID 124696739
4-methoxy-2-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968409
methyl 4-chloro-2-(piperidin-3-ylmethylsulfamoyl)benzoate
CID 119968783
2-bromo-4,5-dimethoxy-N-[(3S)-piperidin-3-yl]benzenesulfonamide
CID 104982732
2-bromo-4-methoxy-N-(2-piperidin-3-ylethyl)benzenesulfonamide
CID 120710016
methyl 4-chloro-2-(piperidin-3-ylmethylsulfamoyl)benzoate;hydrochloride
CID 119968782
5-chloro-2-fluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 120893998

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-chloro-4-methoxy-N-[[(3S)-piperidin-3-yl]methyl]benzenesulfonamide?
The IUPAC name of 2-bromo-5-chloro-4-methoxy-N-[[(3S)-piperidin-3-yl]methyl]benzenesulfonamide (CID 124686383) is 2-bromo-5-chloro-4-methoxy-N-[[(3S)-piperidin-3-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-5-chloro-4-methoxy-N-[[(3S)-piperidin-3-yl]methyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-5-chloro-4-methoxy-N-[[(3S)-piperidin-3-yl]methyl]benzenesulfonamide is COc1cc(Br)c(S(=O)(=O)NC[C@H]2CCCNC2)cc1Cl.
What is the InChIKey of 2-bromo-5-chloro-4-methoxy-N-[[(3S)-piperidin-3-yl]methyl]benzenesulfonamide?
The InChIKey is HJXKAUGPYRFLEO-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18BrClN2O3S/c1-20-12-5-10(14)13(6-11(12)15)21(18,19)17-8-9-3-2-4-16-7-9/h5-6,9,16-17H,2-4,7-8H2,1H3/t9-/m0/s1.
What are the key properties of 2-bromo-5-chloro-4-methoxy-N-[[(3S)-piperidin-3-yl]methyl]benzenesulfonamide?
2-bromo-5-chloro-4-methoxy-N-[[(3S)-piperidin-3-yl]methyl]benzenesulfonamide has a molecular weight of 397.72 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-chloro-4-methoxy-N-[[(3S)-piperidin-3-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 124686383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).