4-bromo-5-fluoro-2-methoxy-N-methyl-N-piperidin-4-ylbenzenesulfonamide

C13H18BrFN2O3S — CID 120707436

IUPAC4-bromo-5-fluoro-2-methoxy-N-methyl-N-piperidin-4-ylbenzenesulfonamide
SMILESCOc1cc(Br)c(F)cc1S(=O)(=O)N(C)C1CCNCC1
InChIInChI=1S/C13H18BrFN2O3S/c1-17(9-3-5-16-6-4-9)21(18,19)13-8-11(15)10(14)7-12(13)20-2/h7-9,16H,3-6H2,1-2H3
InChIKeyBSLFJHRTLKEQGD-UHFFFAOYSA-N
MW381.27 g/mol
LogP1.97
Rot. Bonds4

About 4-bromo-5-fluoro-2-methoxy-N-methyl-N-piperidin-4-ylbenzenesulfonamide

4-bromo-5-fluoro-2-methoxy-N-methyl-N-piperidin-4-ylbenzenesulfonamide (PubChem CID 120707436) has the molecular formula C13H18BrFN2O3S and a molecular weight of 381.27 g/mol. Its IUPAC name is 4-bromo-5-fluoro-2-methoxy-N-methyl-N-piperidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-5-fluoro-2-methoxy-N-methyl-N-piperidin-4-ylbenzenesulfonamide
PubChem CID120707436
Molecular FormulaC13H18BrFN2O3S
Molecular Weight381.27 g/mol
Exact Mass380.02
IUPAC Name4-bromo-5-fluoro-2-methoxy-N-methyl-N-piperidin-4-ylbenzenesulfonamide
SMILESCOc1cc(Br)c(F)cc1S(=O)(=O)N(C)C1CCNCC1
InChIInChI=1S/C13H18BrFN2O3S/c1-17(9-3-5-16-6-4-9)21(18,19)13-8-11(15)10(14)7-12(13)20-2/h7-9,16H,3-6H2,1-2H3
InChIKeyBSLFJHRTLKEQGD-UHFFFAOYSA-N
XLogP1.97
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-5-chloro-4-methoxy-N-methyl-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119965987
4-bromo-3-fluoro-N-methyl-N-piperidin-4-ylbenzenesulfonamide
CID 103828881
2,4-dimethoxy-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 63298346
4-bromo-N,2,5-trimethyl-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119965599
5-bromo-2-ethoxy-N-methyl-N-piperidin-4-ylbenzenesulfonamide
CID 43606983
4-bromo-5-fluoro-2-methoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 120709577
(3aR,6aS)-5-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 120714103
2-fluoro-N-methyl-N-piperidin-4-yl-5-(trifluoromethyl)benzenesulfonamide
CID 119966041
3-bromo-4-methoxy-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 63297854
4-fluoro-N,2-dimethyl-N-piperidin-4-ylbenzenesulfonamide
CID 43606895
2-bromo-4-fluoro-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 63297707
N-(azepan-4-yl)-2,4-dibromo-N-methylbenzenesulfonamide
CID 107172943

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-2-methoxy-N-methyl-N-piperidin-4-ylbenzenesulfonamide?
The IUPAC name of 4-bromo-5-fluoro-2-methoxy-N-methyl-N-piperidin-4-ylbenzenesulfonamide (CID 120707436) is 4-bromo-5-fluoro-2-methoxy-N-methyl-N-piperidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-5-fluoro-2-methoxy-N-methyl-N-piperidin-4-ylbenzenesulfonamide?
The canonical SMILES for 4-bromo-5-fluoro-2-methoxy-N-methyl-N-piperidin-4-ylbenzenesulfonamide is COc1cc(Br)c(F)cc1S(=O)(=O)N(C)C1CCNCC1.
What is the InChIKey of 4-bromo-5-fluoro-2-methoxy-N-methyl-N-piperidin-4-ylbenzenesulfonamide?
The InChIKey is BSLFJHRTLKEQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O3S/c1-17(9-3-5-16-6-4-9)21(18,19)13-8-11(15)10(14)7-12(13)20-2/h7-9,16H,3-6H2,1-2H3.
What are the key properties of 4-bromo-5-fluoro-2-methoxy-N-methyl-N-piperidin-4-ylbenzenesulfonamide?
4-bromo-5-fluoro-2-methoxy-N-methyl-N-piperidin-4-ylbenzenesulfonamide has a molecular weight of 381.27 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-2-methoxy-N-methyl-N-piperidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 120707436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).