3-bromo-5-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide

C13H19BrN2O2S — CID 120707868

IUPAC3-bromo-5-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide
SMILESCc1cc(Br)cc(S(=O)(=O)NCC2CCCNC2)c1
InChIInChI=1S/C13H19BrN2O2S/c1-10-5-12(14)7-13(6-10)19(17,18)16-9-11-3-2-4-15-8-11/h5-7,11,15-16H,2-4,8-9H2,1H3
InChIKeyMOGMEFFFWHFYRD-UHFFFAOYSA-N
MW347.28 g/mol
LogP2.04
Rot. Bonds4

About 3-bromo-5-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide

3-bromo-5-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide (PubChem CID 120707868) has the molecular formula C13H19BrN2O2S and a molecular weight of 347.28 g/mol. Its IUPAC name is 3-bromo-5-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-5-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide
PubChem CID120707868
Molecular FormulaC13H19BrN2O2S
Molecular Weight347.28 g/mol
Exact Mass346.04
IUPAC Name3-bromo-5-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide
SMILESCc1cc(Br)cc(S(=O)(=O)NCC2CCCNC2)c1
InChIInChI=1S/C13H19BrN2O2S/c1-10-5-12(14)7-13(6-10)19(17,18)16-9-11-3-2-4-15-8-11/h5-7,11,15-16H,2-4,8-9H2,1H3
InChIKeyMOGMEFFFWHFYRD-UHFFFAOYSA-N
XLogP2.04
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968615
3-bromo-4-methyl-5-nitro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968592
N-(3-bromo-5-methylphenyl)-1-piperidin-3-ylmethanesulfonamide
CID 107584272
4-methylsulfonyl-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968466
4-bromo-3-fluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968667
3,5-dimethyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide
CID 56915452
4-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide
CID 80563394
5-bromo-2-chloro-N-[[(3S)-piperidin-3-yl]methyl]benzenesulfonamide
CID 124698506
5-bromo-2-chloro-N-(piperidin-3-ylmethyl)benzenesulfonamide
CID 119968718
2-bromo-3-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide
CID 119968293
4-bromo-2,5-dimethoxy-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 120707894
4-methoxy-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968609

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-bromo-5-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide (CID 120707868) is 3-bromo-5-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-5-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-bromo-5-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide is Cc1cc(Br)cc(S(=O)(=O)NCC2CCCNC2)c1.
What is the InChIKey of 3-bromo-5-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide?
The InChIKey is MOGMEFFFWHFYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2S/c1-10-5-12(14)7-13(6-10)19(17,18)16-9-11-3-2-4-15-8-11/h5-7,11,15-16H,2-4,8-9H2,1H3.
What are the key properties of 3-bromo-5-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide?
3-bromo-5-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide has a molecular weight of 347.28 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 120707868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).