4-bromo-3-[3-(methylamino)piperidine-1-carbonyl]benzenesulfonamide

C13H18BrN3O3S — CID 126768787

IUPAC4-bromo-3-[3-(methylamino)piperidine-1-carbonyl]benzenesulfonamide
SMILESCNC1CCCN(C(=O)c2cc(S(N)(=O)=O)ccc2Br)C1
InChIInChI=1S/C13H18BrN3O3S/c1-16-9-3-2-6-17(8-9)13(18)11-7-10(21(15,19)20)4-5-12(11)14/h4-5,7,9,16H,2-3,6,8H2,1H3,(H2,15,19,20)
InChIKeyDFPPEGABEACZEV-UHFFFAOYSA-N
MW376.28 g/mol
LogP0.92
Rot. Bonds3

About 4-bromo-3-[3-(methylamino)piperidine-1-carbonyl]benzenesulfonamide

4-bromo-3-[3-(methylamino)piperidine-1-carbonyl]benzenesulfonamide (PubChem CID 126768787) has the molecular formula C13H18BrN3O3S and a molecular weight of 376.28 g/mol. Its IUPAC name is 4-bromo-3-[3-(methylamino)piperidine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-3-[3-(methylamino)piperidine-1-carbonyl]benzenesulfonamide
PubChem CID126768787
Molecular FormulaC13H18BrN3O3S
Molecular Weight376.28 g/mol
Exact Mass375.03
IUPAC Name4-bromo-3-[3-(methylamino)piperidine-1-carbonyl]benzenesulfonamide
SMILESCNC1CCCN(C(=O)c2cc(S(N)(=O)=O)ccc2Br)C1
InChIInChI=1S/C13H18BrN3O3S/c1-16-9-3-2-6-17(8-9)13(18)11-7-10(21(15,19)20)4-5-12(11)14/h4-5,7,9,16H,2-3,6,8H2,1H3,(H2,15,19,20)
InChIKeyDFPPEGABEACZEV-UHFFFAOYSA-N
XLogP0.92
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.28
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-3-(3-methylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 62732706
3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-4-bromobenzenesulfonamide
CID 9295119
4-methyl-3-[3-(methylamino)piperidine-1-carbonyl]-5-nitrobenzenesulfonamide;hydrochloride
CID 119491421
4-bromo-3-(4,4-dimethylpiperidine-1-carbonyl)benzenesulfonamide
CID 62922553
N-cyclopropyl-4-methyl-3-[3-(methylamino)piperidine-1-carbonyl]benzenesulfonamide
CID 119490233
4-methyl-3-(3-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 60635809
4-bromo-3-(4-methoxypiperidine-1-carbonyl)benzenesulfonamide
CID 60729832
4-bromo-N-cyclopropyl-3-(3-ethylpiperidine-1-carbonyl)benzenesulfonamide
CID 55654688
(5-bromo-2-chlorophenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 62535972
2-methyl-4-[(3R)-3-(methylamino)piperidine-1-carbonyl]benzenesulfonamide
CID 124575570
(2,5-dibromothiophen-3-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119492230
(2,4-dimethylphenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 62535810

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[3-(methylamino)piperidine-1-carbonyl]benzenesulfonamide?
The IUPAC name of 4-bromo-3-[3-(methylamino)piperidine-1-carbonyl]benzenesulfonamide (CID 126768787) is 4-bromo-3-[3-(methylamino)piperidine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-3-[3-(methylamino)piperidine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-3-[3-(methylamino)piperidine-1-carbonyl]benzenesulfonamide is CNC1CCCN(C(=O)c2cc(S(N)(=O)=O)ccc2Br)C1.
What is the InChIKey of 4-bromo-3-[3-(methylamino)piperidine-1-carbonyl]benzenesulfonamide?
The InChIKey is DFPPEGABEACZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O3S/c1-16-9-3-2-6-17(8-9)13(18)11-7-10(21(15,19)20)4-5-12(11)14/h4-5,7,9,16H,2-3,6,8H2,1H3,(H2,15,19,20).
What are the key properties of 4-bromo-3-[3-(methylamino)piperidine-1-carbonyl]benzenesulfonamide?
4-bromo-3-[3-(methylamino)piperidine-1-carbonyl]benzenesulfonamide has a molecular weight of 376.28 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[3-(methylamino)piperidine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 126768787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).