4-bromo-5-fluoro-2-methoxy-N-[(4S)-1-methyl-2-oxopiperidin-4-yl]benzenesulfonamide

C13H16BrFN2O4S — CID 99799600

IUPAC4-bromo-5-fluoro-2-methoxy-N-[(4S)-1-methyl-2-oxopiperidin-4-yl]benzenesulfonamide
SMILESCOc1cc(Br)c(F)cc1S(=O)(=O)N[C@H]1CCN(C)C(=O)C1
InChIInChI=1S/C13H16BrFN2O4S/c1-17-4-3-8(5-13(17)18)16-22(19,20)12-7-10(15)9(14)6-11(12)21-2/h6-8,16H,3-5H2,1-2H3/t8-/m0/s1
InChIKeyYOGNNHLXJRVSLM-QMMMGPOBSA-N
MW395.25 g/mol
LogP1.50
Rot. Bonds4

About 4-bromo-5-fluoro-2-methoxy-N-[(4S)-1-methyl-2-oxopiperidin-4-yl]benzenesulfonamide

4-bromo-5-fluoro-2-methoxy-N-[(4S)-1-methyl-2-oxopiperidin-4-yl]benzenesulfonamide (PubChem CID 99799600) has the molecular formula C13H16BrFN2O4S and a molecular weight of 395.25 g/mol. Its IUPAC name is 4-bromo-5-fluoro-2-methoxy-N-[(4S)-1-methyl-2-oxopiperidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-5-fluoro-2-methoxy-N-[(4S)-1-methyl-2-oxopiperidin-4-yl]benzenesulfonamide
PubChem CID99799600
Molecular FormulaC13H16BrFN2O4S
Molecular Weight395.25 g/mol
Exact Mass394.00
IUPAC Name4-bromo-5-fluoro-2-methoxy-N-[(4S)-1-methyl-2-oxopiperidin-4-yl]benzenesulfonamide
SMILESCOc1cc(Br)c(F)cc1S(=O)(=O)N[C@H]1CCN(C)C(=O)C1
InChIInChI=1S/C13H16BrFN2O4S/c1-17-4-3-8(5-13(17)18)16-22(19,20)12-7-10(15)9(14)6-11(12)21-2/h6-8,16H,3-5H2,1-2H3/t8-/m0/s1
InChIKeyYOGNNHLXJRVSLM-QMMMGPOBSA-N
XLogP1.50
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.25
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-4-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonyl-3-methyl-1,4-diazepan-2-one
CID 164632664
Tert-butyl 4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 24952802
7-({4-Bromo-2-[(trifluoromethyl)oxy]phenyl}sulfonyl)-2,7-diazaspiro[4.5]decan-1-one
CID 67479188
4-[[4-Bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylic acid
CID 69166765
4-bromo-N-piperidin-4-yl-2-(trifluoromethoxy)benzenesulfonamide
CID 69167595
1-[4-Bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxamide
CID 3756183
2-[[2-[[4-Bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]acetyl]amino]-4-methylpentanamide
CID 3778460
Ethyl 4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 3811473
4-bromo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 3842953
1-[(5-fluoro-2-methoxyphenyl)sulfonyl]-N-(propan-2-yl)piperidine-3-carboxamide
CID 17653464
N-butan-2-yl-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 17653467
1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-pentan-2-ylpiperidine-3-carboxamide
CID 17653548

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-2-methoxy-N-[(4S)-1-methyl-2-oxopiperidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-bromo-5-fluoro-2-methoxy-N-[(4S)-1-methyl-2-oxopiperidin-4-yl]benzenesulfonamide (CID 99799600) is 4-bromo-5-fluoro-2-methoxy-N-[(4S)-1-methyl-2-oxopiperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-5-fluoro-2-methoxy-N-[(4S)-1-methyl-2-oxopiperidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-bromo-5-fluoro-2-methoxy-N-[(4S)-1-methyl-2-oxopiperidin-4-yl]benzenesulfonamide is COc1cc(Br)c(F)cc1S(=O)(=O)N[C@H]1CCN(C)C(=O)C1.
What is the InChIKey of 4-bromo-5-fluoro-2-methoxy-N-[(4S)-1-methyl-2-oxopiperidin-4-yl]benzenesulfonamide?
The InChIKey is YOGNNHLXJRVSLM-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H16BrFN2O4S/c1-17-4-3-8(5-13(17)18)16-22(19,20)12-7-10(15)9(14)6-11(12)21-2/h6-8,16H,3-5H2,1-2H3/t8-/m0/s1.
What are the key properties of 4-bromo-5-fluoro-2-methoxy-N-[(4S)-1-methyl-2-oxopiperidin-4-yl]benzenesulfonamide?
4-bromo-5-fluoro-2-methoxy-N-[(4S)-1-methyl-2-oxopiperidin-4-yl]benzenesulfonamide has a molecular weight of 395.25 g/mol, XLogP of 1.50, 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-[(4S)-1-methyl-2-oxopiperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 99799600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).