1-(dimethylsulfamoyl)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide

C18H29N3O3S2 — CID 43917077

IUPAC1-(dimethylsulfamoyl)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
SMILESCc1ccccc1CSCCNC(=O)C1CCCN(S(=O)(=O)N(C)C)C1
InChIInChI=1S/C18H29N3O3S2/c1-15-7-4-5-8-17(15)14-25-12-10-19-18(22)16-9-6-11-21(13-16)26(23,24)20(2)3/h4-5,7-8,16H,6,9-14H2,1-3H3,(H,19,22)
InChIKeyYIEWPAVMWPJKDJ-UHFFFAOYSA-N
MW399.58 g/mol
LogP1.86
Rot. Bonds8

About 1-(dimethylsulfamoyl)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide

1-(dimethylsulfamoyl)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide (PubChem CID 43917077) has the molecular formula C18H29N3O3S2 and a molecular weight of 399.58 g/mol. Its IUPAC name is 1-(dimethylsulfamoyl)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(dimethylsulfamoyl)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
PubChem CID43917077
Molecular FormulaC18H29N3O3S2
Molecular Weight399.58 g/mol
Exact Mass399.17
IUPAC Name1-(dimethylsulfamoyl)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
SMILESCc1ccccc1CSCCNC(=O)C1CCCN(S(=O)(=O)N(C)C)C1
InChIInChI=1S/C18H29N3O3S2/c1-15-7-4-5-8-17(15)14-25-12-10-19-18(22)16-9-6-11-21(13-16)26(23,24)20(2)3/h4-5,7-8,16H,6,9-14H2,1-3H3,(H,19,22)
InChIKeyYIEWPAVMWPJKDJ-UHFFFAOYSA-N
XLogP1.86
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 132655676
(3R)-1-(dimethylsulfamoyl)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 28569761
1-methyl-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 132650320
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-1-(dimethylsulfamoyl)piperidine-3-carboxamide
CID 132613319
(3R)-1-acetyl-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 97195010
(3R)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-1-(dimethylsulfamoyl)piperidine-3-carboxamide
CID 28574449
1-[(4-chlorophenyl)methyl]-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 43922965
1-[cyclohexyl(methyl)sulfamoyl]-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 22552894
(3R)-N-benzyl-1-(dimethylsulfamoyl)piperidine-3-carboxamide
CID 39730085
(3R)-1-(dimethylsulfamoyl)-N-(2-ethyl-6-methylphenyl)piperidine-3-carboxamide
CID 94011647
1-(dimethylsulfamoyl)-N-[3-(4-methylphenyl)sulfanylpropyl]piperidine-3-carboxamide
CID 70702920
cis-(1R,3S)-3-hydroxy-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]cyclohexane-1-carboxamide
CID 133267041

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylsulfamoyl)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide?
The IUPAC name of 1-(dimethylsulfamoyl)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide (CID 43917077) is 1-(dimethylsulfamoyl)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-(dimethylsulfamoyl)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide?
The canonical SMILES for 1-(dimethylsulfamoyl)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide is Cc1ccccc1CSCCNC(=O)C1CCCN(S(=O)(=O)N(C)C)C1.
What is the InChIKey of 1-(dimethylsulfamoyl)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide?
The InChIKey is YIEWPAVMWPJKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3S2/c1-15-7-4-5-8-17(15)14-25-12-10-19-18(22)16-9-6-11-21(13-16)26(23,24)20(2)3/h4-5,7-8,16H,6,9-14H2,1-3H3,(H,19,22).
What are the key properties of 1-(dimethylsulfamoyl)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide?
1-(dimethylsulfamoyl)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide has a molecular weight of 399.58 g/mol, XLogP of 1.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylsulfamoyl)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 43917077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).