N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-1-(2,5-dibromophenyl)sulfonylpiperidine-4-carboxamide

C26H20Br2ClN3O5S — CID 166353516

IUPACN-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-1-(2,5-dibromophenyl)sulfonylpiperidine-4-carboxamide
SMILESO=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1)C1CCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1
InChIInChI=1S/C26H20Br2ClN3O5S/c27-16-5-7-20(28)23(13-16)38(36,37)31-11-9-15(10-12-31)24(33)30-17-6-8-22(21(29)14-17)32-25(34)18-3-1-2-4-19(18)26(32)35/h1-8,13-15H,9-12H2,(H,30,33)
InChIKeyYLASNROZRGYBKU-UHFFFAOYSA-N
MW681.79 g/mol
LogP5.70
Rot. Bonds5

About N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-1-(2,5-dibromophenyl)sulfonylpiperidine-4-carboxamide

N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-1-(2,5-dibromophenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 166353516) has the molecular formula C26H20Br2ClN3O5S and a molecular weight of 681.79 g/mol. Its IUPAC name is N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-1-(2,5-dibromophenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-1-(2,5-dibromophenyl)sulfonylpiperidine-4-carboxamide
PubChem CID166353516
Molecular FormulaC26H20Br2ClN3O5S
Molecular Weight681.79 g/mol
Exact Mass678.92
IUPAC NameN-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-1-(2,5-dibromophenyl)sulfonylpiperidine-4-carboxamide
SMILESO=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1)C1CCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1
InChIInChI=1S/C26H20Br2ClN3O5S/c27-16-5-7-20(28)23(13-16)38(36,37)31-11-9-15(10-12-31)24(33)30-17-6-8-22(21(29)14-17)32-25(34)18-3-1-2-4-19(18)26(32)35/h1-8,13-15H,9-12H2,(H,30,33)
InChIKeyYLASNROZRGYBKU-UHFFFAOYSA-N
XLogP5.70
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.79
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 55778383
N-(4-bromophenyl)-1-(2-chlorophenyl)sulfonylpiperidine-4-carboxamide
CID 166626240
N-(4-bromo-3-chlorophenyl)-1-[(4-bromophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 43905199
1-(benzenesulfonyl)-N-(3-chloro-4-piperidin-1-ylphenyl)piperidine-4-carboxamide
CID 55885014
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
CID 55778539
1-[1-(2,5-dibromophenyl)sulfonylpiperidin-4-yl]ethanone
CID 63846251
N-(4-chlorophenyl)-1-(2-chlorophenyl)sulfonylpiperidine-4-carboxamide
CID 166628369
1-(benzenesulfonyl)-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide
CID 1326765
1-(2,5-dibromophenyl)sulfonyl-N-(1-hydroxypropan-2-yl)piperidine-4-carboxamide
CID 112818194
N-(3-bromophenyl)-1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 16935021
6-chloro-N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 55726005
N-(3-bromophenyl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 26914002

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-1-(2,5-dibromophenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-1-(2,5-dibromophenyl)sulfonylpiperidine-4-carboxamide (CID 166353516) is N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-1-(2,5-dibromophenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-1-(2,5-dibromophenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-1-(2,5-dibromophenyl)sulfonylpiperidine-4-carboxamide is O=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1)C1CCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1.
What is the InChIKey of N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-1-(2,5-dibromophenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is YLASNROZRGYBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Br2ClN3O5S/c27-16-5-7-20(28)23(13-16)38(36,37)31-11-9-15(10-12-31)24(33)30-17-6-8-22(21(29)14-17)32-25(34)18-3-1-2-4-19(18)26(32)35/h1-8,13-15H,9-12H2,(H,30,33).
What are the key properties of N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-1-(2,5-dibromophenyl)sulfonylpiperidine-4-carboxamide?
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-1-(2,5-dibromophenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 681.79 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-1-(2,5-dibromophenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 166353516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).