3,5-dibromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[2-[4-(oxan-4-yl)piperazin-1-yl]ethyl]benzamide

C27H34Br2ClN3O4S — CID 163848752

IUPAC3,5-dibromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[2-[4-(oxan-4-yl)piperazin-1-yl]ethyl]benzamide
SMILESCCS(=O)(=O)c1ccc(Cl)cc1CNC(=O)c1cc(Br)c(CCN2CCN(C3CCOCC3)CC2)c(Br)c1
InChIInChI=1S/C27H34Br2ClN3O4S/c1-2-38(35,36)26-4-3-21(30)15-20(26)18-31-27(34)19-16-24(28)23(25(29)17-19)5-8-32-9-11-33(12-10-32)22-6-13-37-14-7-22/h3-4,15-17,22H,2,5-14,18H2,1H3,(H,31,34)
InChIKeyOSMLHVXAAZOEHO-UHFFFAOYSA-N
MW691.91 g/mol
LogP4.93
Rot. Bonds9

About 3,5-dibromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[2-[4-(oxan-4-yl)piperazin-1-yl]ethyl]benzamide

3,5-dibromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[2-[4-(oxan-4-yl)piperazin-1-yl]ethyl]benzamide (PubChem CID 163848752) has the molecular formula C27H34Br2ClN3O4S and a molecular weight of 691.91 g/mol. Its IUPAC name is 3,5-dibromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[2-[4-(oxan-4-yl)piperazin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name3,5-dibromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[2-[4-(oxan-4-yl)piperazin-1-yl]ethyl]benzamide
PubChem CID163848752
Molecular FormulaC27H34Br2ClN3O4S
Molecular Weight691.91 g/mol
Exact Mass689.03
IUPAC Name3,5-dibromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[2-[4-(oxan-4-yl)piperazin-1-yl]ethyl]benzamide
SMILESCCS(=O)(=O)c1ccc(Cl)cc1CNC(=O)c1cc(Br)c(CCN2CCN(C3CCOCC3)CC2)c(Br)c1
InChIInChI=1S/C27H34Br2ClN3O4S/c1-2-38(35,36)26-4-3-21(30)15-20(26)18-31-27(34)19-16-24(28)23(25(29)17-19)5-8-32-9-11-33(12-10-32)22-6-13-37-14-7-22/h3-4,15-17,22H,2,5-14,18H2,1H3,(H,31,34)
InChIKeyOSMLHVXAAZOEHO-UHFFFAOYSA-N
XLogP4.93
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.91
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-bromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-5-(1,2,2-trifluoroethyl)benzamide
CID 118107396
N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluoro-4-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 134548597
tert-butyl 5-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-fluorophenyl]methyl]-1,2,5-oxadiazepane-2-carboxylate
CID 130177515
1-[(3S)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]piperidine-4-carboxamide
CID 134538110
[(3R)-1-[[5-amino-2-bromo-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]phenyl]methyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 122552757
4-[[(3R)-3-(acetamidomethyl)pyrrolidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluorobenzamide
CID 130177481
2-amino-3,5-dibromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-methylbenzamide
CID 118042864
3-chloro-N-[(5-chloro-2-propylsulfonylphenyl)methyl]-5-fluoro-4-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]benzamide
CID 130177490
3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-6-(trifluoromethyl)quinazolin-4-one
CID 118042883
N-(2-aminoethyl)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 140795309
N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
CID 162234705
N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-[4-(1-hydroxyethylamino)piperidin-1-yl]-5-(trifluoromethoxy)benzamide
CID 134548576

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[2-[4-(oxan-4-yl)piperazin-1-yl]ethyl]benzamide?
The IUPAC name of 3,5-dibromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[2-[4-(oxan-4-yl)piperazin-1-yl]ethyl]benzamide (CID 163848752) is 3,5-dibromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[2-[4-(oxan-4-yl)piperazin-1-yl]ethyl]benzamide.
What is the SMILES notation for 3,5-dibromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[2-[4-(oxan-4-yl)piperazin-1-yl]ethyl]benzamide?
The canonical SMILES for 3,5-dibromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[2-[4-(oxan-4-yl)piperazin-1-yl]ethyl]benzamide is CCS(=O)(=O)c1ccc(Cl)cc1CNC(=O)c1cc(Br)c(CCN2CCN(C3CCOCC3)CC2)c(Br)c1.
What is the InChIKey of 3,5-dibromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[2-[4-(oxan-4-yl)piperazin-1-yl]ethyl]benzamide?
The InChIKey is OSMLHVXAAZOEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34Br2ClN3O4S/c1-2-38(35,36)26-4-3-21(30)15-20(26)18-31-27(34)19-16-24(28)23(25(29)17-19)5-8-32-9-11-33(12-10-32)22-6-13-37-14-7-22/h3-4,15-17,22H,2,5-14,18H2,1H3,(H,31,34).
What are the key properties of 3,5-dibromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[2-[4-(oxan-4-yl)piperazin-1-yl]ethyl]benzamide?
3,5-dibromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[2-[4-(oxan-4-yl)piperazin-1-yl]ethyl]benzamide has a molecular weight of 691.91 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[2-[4-(oxan-4-yl)piperazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 163848752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).