1-[(4-bromophenyl)methylsulfonyl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide

C23H29BrN2O5S — CID 38020175

IUPAC1-[(4-bromophenyl)methylsulfonyl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide
SMILESCOc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)cc1OC
InChIInChI=1S/C23H29BrN2O5S/c1-25(15-18-6-9-21(30-2)22(14-18)31-3)23(27)19-10-12-26(13-11-19)32(28,29)16-17-4-7-20(24)8-5-17/h4-9,14,19H,10-13,15-16H2,1-3H3
InChIKeyWHTQSCKZUGFEDK-UHFFFAOYSA-N
MW525.47 g/mol
LogP3.67
Rot. Bonds8

About 1-[(4-bromophenyl)methylsulfonyl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide

1-[(4-bromophenyl)methylsulfonyl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide (PubChem CID 38020175) has the molecular formula C23H29BrN2O5S and a molecular weight of 525.47 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methylsulfonyl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methylsulfonyl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide
PubChem CID38020175
Molecular FormulaC23H29BrN2O5S
Molecular Weight525.47 g/mol
Exact Mass524.10
IUPAC Name1-[(4-bromophenyl)methylsulfonyl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide
SMILESCOc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)cc1OC
InChIInChI=1S/C23H29BrN2O5S/c1-25(15-18-6-9-21(30-2)22(14-18)31-3)23(27)19-10-12-26(13-11-19)32(28,29)16-17-4-7-20(24)8-5-17/h4-9,14,19H,10-13,15-16H2,1-3H3
InChIKeyWHTQSCKZUGFEDK-UHFFFAOYSA-N
XLogP3.67
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.47
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(benzenesulfonyl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 26594400
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1-(3-phenylpropylsulfonyl)piperidine-4-carboxamide
CID 28633693
N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 26594403
1-[(4-bromophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 28566601
1-(3,4-dimethoxyphenyl)sulfonyl-N-methyl-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 30856966
1-benzylsulfonyl-N-[(4-ethylphenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 39716601
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-(4-methoxyphenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 27780979
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethylsulfonyl-N-methylpiperidine-4-carboxamide
CID 55612264
1-[(4-bromophenyl)methylsulfonyl]-N-(2-methoxy-5-nitrophenyl)piperidine-4-carboxamide
CID 28574893
1-[(4-bromophenyl)methylsulfonyl]-N-(2-methoxyethyl)piperidine-4-carboxamide
CID 53283935
N-[(4-chlorophenyl)methyl]-1-[(3-chlorophenyl)methylsulfonyl]-N-methylpiperidine-4-carboxamide
CID 92680220
N-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide;oxalic acid
CID 163328607

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methylsulfonyl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide?
The IUPAC name of 1-[(4-bromophenyl)methylsulfonyl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide (CID 38020175) is 1-[(4-bromophenyl)methylsulfonyl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[(4-bromophenyl)methylsulfonyl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide?
The canonical SMILES for 1-[(4-bromophenyl)methylsulfonyl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide is COc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)cc1OC.
What is the InChIKey of 1-[(4-bromophenyl)methylsulfonyl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide?
The InChIKey is WHTQSCKZUGFEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN2O5S/c1-25(15-18-6-9-21(30-2)22(14-18)31-3)23(27)19-10-12-26(13-11-19)32(28,29)16-17-4-7-20(24)8-5-17/h4-9,14,19H,10-13,15-16H2,1-3H3.
What are the key properties of 1-[(4-bromophenyl)methylsulfonyl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide?
1-[(4-bromophenyl)methylsulfonyl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide has a molecular weight of 525.47 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methylsulfonyl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 38020175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).