2-bromo-4,5-dimethoxy-N-[(3S)-piperidin-3-yl]benzenesulfonamide

C13H19BrN2O4S — CID 104982732

IUPAC2-bromo-4,5-dimethoxy-N-[(3S)-piperidin-3-yl]benzenesulfonamide
SMILESCOc1cc(Br)c(S(=O)(=O)N[C@H]2CCCNC2)cc1OC
InChIInChI=1S/C13H19BrN2O4S/c1-19-11-6-10(14)13(7-12(11)20-2)21(17,18)16-9-4-3-5-15-8-9/h6-7,9,15-16H,3-5,8H2,1-2H3/t9-/m0/s1
InChIKeyJVRLUQKOFOOTNL-VIFPVBQESA-N
MW379.28 g/mol
LogP1.50
Rot. Bonds5

About 2-bromo-4,5-dimethoxy-N-[(3S)-piperidin-3-yl]benzenesulfonamide

2-bromo-4,5-dimethoxy-N-[(3S)-piperidin-3-yl]benzenesulfonamide (PubChem CID 104982732) has the molecular formula C13H19BrN2O4S and a molecular weight of 379.28 g/mol. Its IUPAC name is 2-bromo-4,5-dimethoxy-N-[(3S)-piperidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4,5-dimethoxy-N-[(3S)-piperidin-3-yl]benzenesulfonamide
PubChem CID104982732
Molecular FormulaC13H19BrN2O4S
Molecular Weight379.28 g/mol
Exact Mass378.02
IUPAC Name2-bromo-4,5-dimethoxy-N-[(3S)-piperidin-3-yl]benzenesulfonamide
SMILESCOc1cc(Br)c(S(=O)(=O)N[C@H]2CCCNC2)cc1OC
InChIInChI=1S/C13H19BrN2O4S/c1-19-11-6-10(14)13(7-12(11)20-2)21(17,18)16-9-4-3-5-15-8-9/h6-7,9,15-16H,3-5,8H2,1-2H3/t9-/m0/s1
InChIKeyJVRLUQKOFOOTNL-VIFPVBQESA-N
XLogP1.50
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-5-methoxy-N-[(3S)-piperidin-3-yl]benzenesulfonamide
CID 124625915
2-bromo-4-methyl-N-piperidin-3-ylbenzenesulfonamide
CID 55204708
2,5-dichloro-4-methoxy-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
CID 119964367
2,5-dibromo-N-[(3R)-piperidin-3-yl]benzenesulfonamide
CID 95400193
2-bromo-4-methyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120716767
2,5-dibromo-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120716620
2-fluoro-4,5-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
CID 79686087
N-(3-aminocyclobutyl)-2-bromo-4,5-dimethoxybenzenesulfonamide
CID 43597871
4-methoxy-2-methyl-N-piperidin-3-yl-5-propan-2-ylbenzenesulfonamide;hydrochloride
CID 120707170
6-bromo-2-oxo-N-[(3R)-piperidin-3-yl]-1,3-dihydroindole-5-sulfonamide
CID 104645670
5-bromo-2,4-difluoro-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 166174754
3-fluoro-4-methoxy-N-[(3S)-piperidin-3-yl]benzenesulfonamide
CID 104982668

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4,5-dimethoxy-N-[(3S)-piperidin-3-yl]benzenesulfonamide?
The IUPAC name of 2-bromo-4,5-dimethoxy-N-[(3S)-piperidin-3-yl]benzenesulfonamide (CID 104982732) is 2-bromo-4,5-dimethoxy-N-[(3S)-piperidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-4,5-dimethoxy-N-[(3S)-piperidin-3-yl]benzenesulfonamide?
The canonical SMILES for 2-bromo-4,5-dimethoxy-N-[(3S)-piperidin-3-yl]benzenesulfonamide is COc1cc(Br)c(S(=O)(=O)N[C@H]2CCCNC2)cc1OC.
What is the InChIKey of 2-bromo-4,5-dimethoxy-N-[(3S)-piperidin-3-yl]benzenesulfonamide?
The InChIKey is JVRLUQKOFOOTNL-VIFPVBQESA-N. The full InChI is InChI=1S/C13H19BrN2O4S/c1-19-11-6-10(14)13(7-12(11)20-2)21(17,18)16-9-4-3-5-15-8-9/h6-7,9,15-16H,3-5,8H2,1-2H3/t9-/m0/s1.
What are the key properties of 2-bromo-4,5-dimethoxy-N-[(3S)-piperidin-3-yl]benzenesulfonamide?
2-bromo-4,5-dimethoxy-N-[(3S)-piperidin-3-yl]benzenesulfonamide has a molecular weight of 379.28 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,5-dimethoxy-N-[(3S)-piperidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 104982732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).