1-(2,5-dibromophenyl)sulfonyl-N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]piperidine-4-carboxamide

C26H24Br2FN3O4S — CID 167954929

IUPAC1-(2,5-dibromophenyl)sulfonyl-N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]piperidine-4-carboxamide
SMILESO=C(Nc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3cc(Br)ccc3Br)CC2)c1)c1cccc(F)c1
InChIInChI=1S/C26H24Br2FN3O4S/c27-20-7-8-23(28)24(15-20)37(35,36)32-11-9-18(10-12-32)25(33)30-16-17-3-1-6-22(13-17)31-26(34)19-4-2-5-21(29)14-19/h1-8,13-15,18H,9-12,16H2,(H,30,33)(H,31,34)
InChIKeyMMHSAFVGDVTUHJ-UHFFFAOYSA-N
MW653.37 g/mol
LogP5.32
Rot. Bonds7

About 1-(2,5-dibromophenyl)sulfonyl-N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]piperidine-4-carboxamide

1-(2,5-dibromophenyl)sulfonyl-N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]piperidine-4-carboxamide (PubChem CID 167954929) has the molecular formula C26H24Br2FN3O4S and a molecular weight of 653.37 g/mol. Its IUPAC name is 1-(2,5-dibromophenyl)sulfonyl-N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2,5-dibromophenyl)sulfonyl-N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]piperidine-4-carboxamide
PubChem CID167954929
Molecular FormulaC26H24Br2FN3O4S
Molecular Weight653.37 g/mol
Exact Mass650.98
IUPAC Name1-(2,5-dibromophenyl)sulfonyl-N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]piperidine-4-carboxamide
SMILESO=C(Nc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3cc(Br)ccc3Br)CC2)c1)c1cccc(F)c1
InChIInChI=1S/C26H24Br2FN3O4S/c27-20-7-8-23(28)24(15-20)37(35,36)32-11-9-18(10-12-32)25(33)30-16-17-3-1-6-22(13-17)31-26(34)19-4-2-5-21(29)14-19/h1-8,13-15,18H,9-12,16H2,(H,30,33)(H,31,34)
InChIKeyMMHSAFVGDVTUHJ-UHFFFAOYSA-N
XLogP5.32
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.37
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-butylsulfonyl-N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]piperidine-4-carboxamide
CID 55892915
4-bromo-N-(3-fluorophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 1341863
4-bromo-N-(3-fluorophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 1101775
N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 55893808
N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]-1-propylsulfonylpiperidine-2-carboxamide
CID 55893300
3-amino-N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119741762
N-(3-bromophenyl)-1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxamide
CID 46823369
2-bromo-N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-4-fluorobenzamide
CID 17493855
3-[(4-bromo-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate
CID 5128837
N-[3-[(cyclopropylamino)methyl]phenyl]-3-fluorobenzamide
CID 106910873
N-[[3-(ethylcarbamoyl)phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 55724009
N-[3-(bromomethyl)phenyl]-3-fluorobenzamide
CID 114307159

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromophenyl)sulfonyl-N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-(2,5-dibromophenyl)sulfonyl-N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]piperidine-4-carboxamide (CID 167954929) is 1-(2,5-dibromophenyl)sulfonyl-N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(2,5-dibromophenyl)sulfonyl-N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(2,5-dibromophenyl)sulfonyl-N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]piperidine-4-carboxamide is O=C(Nc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3cc(Br)ccc3Br)CC2)c1)c1cccc(F)c1.
What is the InChIKey of 1-(2,5-dibromophenyl)sulfonyl-N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is MMHSAFVGDVTUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Br2FN3O4S/c27-20-7-8-23(28)24(15-20)37(35,36)32-11-9-18(10-12-32)25(33)30-16-17-3-1-6-22(13-17)31-26(34)19-4-2-5-21(29)14-19/h1-8,13-15,18H,9-12,16H2,(H,30,33)(H,31,34).
What are the key properties of 1-(2,5-dibromophenyl)sulfonyl-N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]piperidine-4-carboxamide?
1-(2,5-dibromophenyl)sulfonyl-N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 653.37 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromophenyl)sulfonyl-N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 167954929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).