2-bromo-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-methylbenzenesulfonamide

C15H23BrN2O3S — CID 120896633

IUPAC2-bromo-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-methylbenzenesulfonamide
SMILESCOCC1(CNS(=O)(=O)c2cccc(C)c2Br)CCNCC1
InChIInChI=1S/C15H23BrN2O3S/c1-12-4-3-5-13(14(12)16)22(19,20)18-10-15(11-21-2)6-8-17-9-7-15/h3-5,17-18H,6-11H2,1-2H3
InChIKeyDAYPFQHOWJBZSP-UHFFFAOYSA-N
MW391.33 g/mol
LogP2.05
Rot. Bonds6

About 2-bromo-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-methylbenzenesulfonamide

2-bromo-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-methylbenzenesulfonamide (PubChem CID 120896633) has the molecular formula C15H23BrN2O3S and a molecular weight of 391.33 g/mol. Its IUPAC name is 2-bromo-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-methylbenzenesulfonamide
PubChem CID120896633
Molecular FormulaC15H23BrN2O3S
Molecular Weight391.33 g/mol
Exact Mass390.06
IUPAC Name2-bromo-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-methylbenzenesulfonamide
SMILESCOCC1(CNS(=O)(=O)c2cccc(C)c2Br)CCNCC1
InChIInChI=1S/C15H23BrN2O3S/c1-12-4-3-5-13(14(12)16)22(19,20)18-10-15(11-21-2)6-8-17-9-7-15/h3-5,17-18H,6-11H2,1-2H3
InChIKeyDAYPFQHOWJBZSP-UHFFFAOYSA-N
XLogP2.05
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.33
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(methoxymethyl)piperidin-4-yl]methyl]naphthalene-1-sulfonamide;hydrochloride
CID 120896514
2-ethyl-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]benzenesulfonamide
CID 120895991
2-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]benzenesulfonamide;hydrochloride
CID 120896450
4-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-methylbenzenesulfonamide
CID 120896693
5-chloro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-methylbenzenesulfonamide;hydrochloride
CID 120896564
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-methylsulfanylbenzenesulfonamide;hydrochloride
CID 120896176
3-fluoro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-nitrobenzenesulfonamide
CID 120896281
2-chloro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-methylbenzenesulfonamide;hydrochloride
CID 120896104
5-bromo-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]furan-2-sulfonamide;hydrochloride
CID 120896062
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-methylsulfonylbenzenesulfonamide
CID 120896801
ethyl 3-[[4-(methoxymethyl)piperidin-4-yl]methylsulfamoyl]-4-methylbenzoate
CID 120896425
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-phenylbenzenesulfonamide;hydrochloride
CID 120896472

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-methylbenzenesulfonamide?
The IUPAC name of 2-bromo-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-methylbenzenesulfonamide (CID 120896633) is 2-bromo-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-methylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-methylbenzenesulfonamide?
The canonical SMILES for 2-bromo-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-methylbenzenesulfonamide is COCC1(CNS(=O)(=O)c2cccc(C)c2Br)CCNCC1.
What is the InChIKey of 2-bromo-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-methylbenzenesulfonamide?
The InChIKey is DAYPFQHOWJBZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O3S/c1-12-4-3-5-13(14(12)16)22(19,20)18-10-15(11-21-2)6-8-17-9-7-15/h3-5,17-18H,6-11H2,1-2H3.
What are the key properties of 2-bromo-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-methylbenzenesulfonamide?
2-bromo-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-methylbenzenesulfonamide has a molecular weight of 391.33 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 120896633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).