N-[[4-(dimethylamino)phenyl]methyl]-1-ethylsulfonyl-N-methylpiperidine-4-carboxamide

C18H29N3O3S — CID 36665418

IUPACN-[[4-(dimethylamino)phenyl]methyl]-1-ethylsulfonyl-N-methylpiperidine-4-carboxamide
SMILESCCS(=O)(=O)N1CCC(C(=O)N(C)Cc2ccc(N(C)C)cc2)CC1
InChIInChI=1S/C18H29N3O3S/c1-5-25(23,24)21-12-10-16(11-13-21)18(22)20(4)14-15-6-8-17(9-7-15)19(2)3/h6-9,16H,5,10-14H2,1-4H3
InChIKeySPUFSPMTJWXURH-UHFFFAOYSA-N
MW367.52 g/mol
LogP1.77
Rot. Bonds6

About N-[[4-(dimethylamino)phenyl]methyl]-1-ethylsulfonyl-N-methylpiperidine-4-carboxamide

N-[[4-(dimethylamino)phenyl]methyl]-1-ethylsulfonyl-N-methylpiperidine-4-carboxamide (PubChem CID 36665418) has the molecular formula C18H29N3O3S and a molecular weight of 367.52 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-1-ethylsulfonyl-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-1-ethylsulfonyl-N-methylpiperidine-4-carboxamide
PubChem CID36665418
Molecular FormulaC18H29N3O3S
Molecular Weight367.52 g/mol
Exact Mass367.19
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-1-ethylsulfonyl-N-methylpiperidine-4-carboxamide
SMILESCCS(=O)(=O)N1CCC(C(=O)N(C)Cc2ccc(N(C)C)cc2)CC1
InChIInChI=1S/C18H29N3O3S/c1-5-25(23,24)21-12-10-16(11-13-21)18(22)20(4)14-15-6-8-17(9-7-15)19(2)3/h6-9,16H,5,10-14H2,1-4H3
InChIKeySPUFSPMTJWXURH-UHFFFAOYSA-N
XLogP1.77
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-1-ethylsulfonylpiperidine-4-carboxamide
CID 55455065
N-benzyl-1-ethylsulfonyl-N-methylpiperidine-4-carboxamide
CID 17027116
1-benzylsulfonyl-N-[(4-ethylphenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 39716601
1-(2-cyanophenyl)sulfonyl-N-[[4-(dimethylamino)phenyl]methyl]-N-methylpiperidine-4-carboxamide
CID 27861422
N-[(4-chlorophenyl)methyl]-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-methylpiperidine-4-carboxamide
CID 92679094
N-[(4-ethylphenyl)methyl]-1-(4-fluorophenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 7601399
N-[(4-chlorophenyl)methyl]-1-[(3-chlorophenyl)methylsulfonyl]-N-methylpiperidine-4-carboxamide
CID 92680220
1-[(2-chlorophenyl)methylsulfonyl]-N-methyl-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 99956036
N-benzyl-1-(2-fluorophenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 27665709
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethylsulfonyl-N-methylpiperidine-4-carboxamide
CID 55612264
N-[(4-ethylphenyl)methyl]-N-methylcyclopropanecarboxamide
CID 60630877
1-[(2-fluorophenyl)methylsulfonyl]-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 46771784

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-1-ethylsulfonyl-N-methylpiperidine-4-carboxamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-1-ethylsulfonyl-N-methylpiperidine-4-carboxamide (CID 36665418) is N-[[4-(dimethylamino)phenyl]methyl]-1-ethylsulfonyl-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-1-ethylsulfonyl-N-methylpiperidine-4-carboxamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-1-ethylsulfonyl-N-methylpiperidine-4-carboxamide is CCS(=O)(=O)N1CCC(C(=O)N(C)Cc2ccc(N(C)C)cc2)CC1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-1-ethylsulfonyl-N-methylpiperidine-4-carboxamide?
The InChIKey is SPUFSPMTJWXURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3S/c1-5-25(23,24)21-12-10-16(11-13-21)18(22)20(4)14-15-6-8-17(9-7-15)19(2)3/h6-9,16H,5,10-14H2,1-4H3.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-1-ethylsulfonyl-N-methylpiperidine-4-carboxamide?
N-[[4-(dimethylamino)phenyl]methyl]-1-ethylsulfonyl-N-methylpiperidine-4-carboxamide has a molecular weight of 367.52 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-1-ethylsulfonyl-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 36665418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).