1-[(3-bromophenyl)methylsulfonyl]-N-(3-propan-2-yloxyphenyl)piperidine-4-carboxamide

C22H27BrN2O4S — CID 28633746

IUPAC1-[(3-bromophenyl)methylsulfonyl]-N-(3-propan-2-yloxyphenyl)piperidine-4-carboxamide
SMILESCC(C)Oc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)c1
InChIInChI=1S/C22H27BrN2O4S/c1-16(2)29-21-8-4-7-20(14-21)24-22(26)18-9-11-25(12-10-18)30(27,28)15-17-5-3-6-19(23)13-17/h3-8,13-14,16,18H,9-12,15H2,1-2H3,(H,24,26)
InChIKeyOFLBTHGDWPUKTQ-UHFFFAOYSA-N
MW495.44 g/mol
LogP4.42
Rot. Bonds7

About 1-[(3-bromophenyl)methylsulfonyl]-N-(3-propan-2-yloxyphenyl)piperidine-4-carboxamide

1-[(3-bromophenyl)methylsulfonyl]-N-(3-propan-2-yloxyphenyl)piperidine-4-carboxamide (PubChem CID 28633746) has the molecular formula C22H27BrN2O4S and a molecular weight of 495.44 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methylsulfonyl]-N-(3-propan-2-yloxyphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(3-bromophenyl)methylsulfonyl]-N-(3-propan-2-yloxyphenyl)piperidine-4-carboxamide
PubChem CID28633746
Molecular FormulaC22H27BrN2O4S
Molecular Weight495.44 g/mol
Exact Mass494.09
IUPAC Name1-[(3-bromophenyl)methylsulfonyl]-N-(3-propan-2-yloxyphenyl)piperidine-4-carboxamide
SMILESCC(C)Oc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)c1
InChIInChI=1S/C22H27BrN2O4S/c1-16(2)29-21-8-4-7-20(14-21)24-22(26)18-9-11-25(12-10-18)30(27,28)15-17-5-3-6-19(23)13-17/h3-8,13-14,16,18H,9-12,15H2,1-2H3,(H,24,26)
InChIKeyOFLBTHGDWPUKTQ-UHFFFAOYSA-N
XLogP4.42
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.44
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-bromophenyl)methylsulfonyl]-N-(3-ethoxyphenyl)piperidine-4-carboxamide
CID 28565911
N-(4-acetamidophenyl)-1-[(3-bromophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 38013728
1-[(3-bromophenyl)methylsulfonyl]-N-(3,4-dimethylphenyl)piperidine-4-carboxamide
CID 43908931
1-[(3-bromophenyl)methylsulfonyl]-N-pentan-2-ylpiperidine-4-carboxamide
CID 43876056
1-[(3-bromophenyl)methylsulfonyl]-N-[4-(phenylsulfamoyl)phenyl]piperidine-4-carboxamide
CID 99941437
1-[(3-bromophenyl)methylsulfonyl]-N-(3-chloro-2-methylphenyl)piperidine-4-carboxamide
CID 43910160
1-[(3-bromophenyl)methylsulfonyl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)piperidine-4-carboxamide
CID 100532174
1-[(4-fluorophenyl)methylsulfonyl]-N-[(3-propan-2-yloxyphenyl)methyl]piperidine-4-carboxamide
CID 38006078
1-(4-fluorophenyl)sulfonyl-N-(3-propan-2-yloxyphenyl)piperidine-4-carboxamide
CID 100652108
methyl 3-[[1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate
CID 43909281
N-(3-propan-2-yloxyphenyl)-4-(pyrrolidin-1-ylsulfonylmethyl)benzamide
CID 30393222
1-[(3-bromophenyl)methylsulfonyl]-N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]piperidine-4-carboxamide
CID 99939801

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methylsulfonyl]-N-(3-propan-2-yloxyphenyl)piperidine-4-carboxamide?
The IUPAC name of 1-[(3-bromophenyl)methylsulfonyl]-N-(3-propan-2-yloxyphenyl)piperidine-4-carboxamide (CID 28633746) is 1-[(3-bromophenyl)methylsulfonyl]-N-(3-propan-2-yloxyphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[(3-bromophenyl)methylsulfonyl]-N-(3-propan-2-yloxyphenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[(3-bromophenyl)methylsulfonyl]-N-(3-propan-2-yloxyphenyl)piperidine-4-carboxamide is CC(C)Oc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)c1.
What is the InChIKey of 1-[(3-bromophenyl)methylsulfonyl]-N-(3-propan-2-yloxyphenyl)piperidine-4-carboxamide?
The InChIKey is OFLBTHGDWPUKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O4S/c1-16(2)29-21-8-4-7-20(14-21)24-22(26)18-9-11-25(12-10-18)30(27,28)15-17-5-3-6-19(23)13-17/h3-8,13-14,16,18H,9-12,15H2,1-2H3,(H,24,26).
What are the key properties of 1-[(3-bromophenyl)methylsulfonyl]-N-(3-propan-2-yloxyphenyl)piperidine-4-carboxamide?
1-[(3-bromophenyl)methylsulfonyl]-N-(3-propan-2-yloxyphenyl)piperidine-4-carboxamide has a molecular weight of 495.44 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methylsulfonyl]-N-(3-propan-2-yloxyphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 28633746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).