1-[(3-bromophenyl)methylsulfonyl]-N-(3,4-dimethylphenyl)piperidine-4-carboxamide

C21H25BrN2O3S — CID 43908931

IUPAC1-[(3-bromophenyl)methylsulfonyl]-N-(3,4-dimethylphenyl)piperidine-4-carboxamide
SMILESCc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)cc1C
InChIInChI=1S/C21H25BrN2O3S/c1-15-6-7-20(12-16(15)2)23-21(25)18-8-10-24(11-9-18)28(26,27)14-17-4-3-5-19(22)13-17/h3-7,12-13,18H,8-11,14H2,1-2H3,(H,23,25)
InChIKeyNASUQTXEBIPNMW-UHFFFAOYSA-N
MW465.41 g/mol
LogP4.25
Rot. Bonds5

About 1-[(3-bromophenyl)methylsulfonyl]-N-(3,4-dimethylphenyl)piperidine-4-carboxamide

1-[(3-bromophenyl)methylsulfonyl]-N-(3,4-dimethylphenyl)piperidine-4-carboxamide (PubChem CID 43908931) has the molecular formula C21H25BrN2O3S and a molecular weight of 465.41 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methylsulfonyl]-N-(3,4-dimethylphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(3-bromophenyl)methylsulfonyl]-N-(3,4-dimethylphenyl)piperidine-4-carboxamide
PubChem CID43908931
Molecular FormulaC21H25BrN2O3S
Molecular Weight465.41 g/mol
Exact Mass464.08
IUPAC Name1-[(3-bromophenyl)methylsulfonyl]-N-(3,4-dimethylphenyl)piperidine-4-carboxamide
SMILESCc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)cc1C
InChIInChI=1S/C21H25BrN2O3S/c1-15-6-7-20(12-16(15)2)23-21(25)18-8-10-24(11-9-18)28(26,27)14-17-4-3-5-19(22)13-17/h3-7,12-13,18H,8-11,14H2,1-2H3,(H,23,25)
InChIKeyNASUQTXEBIPNMW-UHFFFAOYSA-N
XLogP4.25
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.41
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methylsulfonyl]-N-(3,4-dimethylphenyl)piperidine-4-carboxamide?
The IUPAC name of 1-[(3-bromophenyl)methylsulfonyl]-N-(3,4-dimethylphenyl)piperidine-4-carboxamide (CID 43908931) is 1-[(3-bromophenyl)methylsulfonyl]-N-(3,4-dimethylphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[(3-bromophenyl)methylsulfonyl]-N-(3,4-dimethylphenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[(3-bromophenyl)methylsulfonyl]-N-(3,4-dimethylphenyl)piperidine-4-carboxamide is Cc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)cc1C.
What is the InChIKey of 1-[(3-bromophenyl)methylsulfonyl]-N-(3,4-dimethylphenyl)piperidine-4-carboxamide?
The InChIKey is NASUQTXEBIPNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O3S/c1-15-6-7-20(12-16(15)2)23-21(25)18-8-10-24(11-9-18)28(26,27)14-17-4-3-5-19(22)13-17/h3-7,12-13,18H,8-11,14H2,1-2H3,(H,23,25).
What are the key properties of 1-[(3-bromophenyl)methylsulfonyl]-N-(3,4-dimethylphenyl)piperidine-4-carboxamide?
1-[(3-bromophenyl)methylsulfonyl]-N-(3,4-dimethylphenyl)piperidine-4-carboxamide has a molecular weight of 465.41 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methylsulfonyl]-N-(3,4-dimethylphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 43908931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).