5-bromo-2-fluoro-N-(3-methylpiperidin-4-yl)-3-methylsulfonylbenzamide;hydrochloride

C14H19BrClFN2O3S — CID 120557814

IUPAC5-bromo-2-fluoro-N-(3-methylpiperidin-4-yl)-3-methylsulfonylbenzamide;hydrochloride
SMILESCC1CNCCC1NC(=O)c1cc(Br)cc(S(C)(=O)=O)c1F.Cl
InChIInChI=1S/C14H18BrFN2O3S.ClH/c1-8-7-17-4-3-11(8)18-14(19)10-5-9(15)6-12(13(10)16)22(2,20)21;/h5-6,8,11,17H,3-4,7H2,1-2H3,(H,18,19);1H
InChIKeyRPODTXQRWYCARR-UHFFFAOYSA-N
MW429.74 g/mol
LogP2.14
Rot. Bonds3

About 5-bromo-2-fluoro-N-(3-methylpiperidin-4-yl)-3-methylsulfonylbenzamide;hydrochloride

5-bromo-2-fluoro-N-(3-methylpiperidin-4-yl)-3-methylsulfonylbenzamide;hydrochloride (PubChem CID 120557814) has the molecular formula C14H19BrClFN2O3S and a molecular weight of 429.74 g/mol. Its IUPAC name is 5-bromo-2-fluoro-N-(3-methylpiperidin-4-yl)-3-methylsulfonylbenzamide;hydrochloride.

Molecular Properties

Compound Name5-bromo-2-fluoro-N-(3-methylpiperidin-4-yl)-3-methylsulfonylbenzamide;hydrochloride
PubChem CID120557814
Molecular FormulaC14H19BrClFN2O3S
Molecular Weight429.74 g/mol
Exact Mass428.00
IUPAC Name5-bromo-2-fluoro-N-(3-methylpiperidin-4-yl)-3-methylsulfonylbenzamide;hydrochloride
SMILESCC1CNCCC1NC(=O)c1cc(Br)cc(S(C)(=O)=O)c1F.Cl
InChIInChI=1S/C14H18BrFN2O3S.ClH/c1-8-7-17-4-3-11(8)18-14(19)10-5-9(15)6-12(13(10)16)22(2,20)21;/h5-6,8,11,17H,3-4,7H2,1-2H3,(H,18,19);1H
InChIKeyRPODTXQRWYCARR-UHFFFAOYSA-N
XLogP2.14
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.74
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,3,4-trifluoro-N-(3-methylpiperidin-4-yl)benzamide;hydrochloride
CID 120556103
4-bromo-2-methyl-N-(3-methylpiperidin-4-yl)benzamide
CID 120554553
2,3,4-trifluoro-N-(3-methylpiperidin-4-yl)benzamide
CID 79886711
2,4,6-trifluoro-N-[(3S,4R)-3-methylpiperidin-4-yl]benzamide
CID 124516935
2,5-difluoro-N-[(3S,4R)-3-methylpiperidin-4-yl]benzamide
CID 124516939
5-chloro-2-fluoro-N-(3-methylpiperidin-4-yl)benzamide
CID 120557983
2-fluoro-3-methyl-N-(3-methylpiperidin-4-yl)benzamide
CID 81480777
2,4-difluoro-N-(3-methylpiperidin-4-yl)benzamide
CID 79887319
4-bromo-2,5-difluoro-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 120725020
2-bromo-5-chloro-N-(3-methylpiperidin-4-yl)benzamide
CID 120554233
3-fluoro-5-methyl-N-(3-methylpiperidin-4-yl)benzamide;hydrochloride
CID 120555221
2-fluoro-4-(4-fluorophenyl)-N-(3-methylpiperidin-4-yl)benzamide
CID 120555140

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-N-(3-methylpiperidin-4-yl)-3-methylsulfonylbenzamide;hydrochloride?
The IUPAC name of 5-bromo-2-fluoro-N-(3-methylpiperidin-4-yl)-3-methylsulfonylbenzamide;hydrochloride (CID 120557814) is 5-bromo-2-fluoro-N-(3-methylpiperidin-4-yl)-3-methylsulfonylbenzamide;hydrochloride.
What is the SMILES notation for 5-bromo-2-fluoro-N-(3-methylpiperidin-4-yl)-3-methylsulfonylbenzamide;hydrochloride?
The canonical SMILES for 5-bromo-2-fluoro-N-(3-methylpiperidin-4-yl)-3-methylsulfonylbenzamide;hydrochloride is CC1CNCCC1NC(=O)c1cc(Br)cc(S(C)(=O)=O)c1F.Cl.
What is the InChIKey of 5-bromo-2-fluoro-N-(3-methylpiperidin-4-yl)-3-methylsulfonylbenzamide;hydrochloride?
The InChIKey is RPODTXQRWYCARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2O3S.ClH/c1-8-7-17-4-3-11(8)18-14(19)10-5-9(15)6-12(13(10)16)22(2,20)21;/h5-6,8,11,17H,3-4,7H2,1-2H3,(H,18,19);1H.
What are the key properties of 5-bromo-2-fluoro-N-(3-methylpiperidin-4-yl)-3-methylsulfonylbenzamide;hydrochloride?
5-bromo-2-fluoro-N-(3-methylpiperidin-4-yl)-3-methylsulfonylbenzamide;hydrochloride has a molecular weight of 429.74 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-N-(3-methylpiperidin-4-yl)-3-methylsulfonylbenzamide;hydrochloride is sourced from PubChem (CID 120557814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).