1-(dimethylsulfamoyl)-N-[3-(4-methylphenyl)sulfanylpropyl]piperidine-3-carboxamide

C18H29N3O3S2 — CID 70702920

IUPAC1-(dimethylsulfamoyl)-N-[3-(4-methylphenyl)sulfanylpropyl]piperidine-3-carboxamide
SMILESCc1ccc(SCCCNC(=O)C2CCCN(S(=O)(=O)N(C)C)C2)cc1
InChIInChI=1S/C18H29N3O3S2/c1-15-7-9-17(10-8-15)25-13-5-11-19-18(22)16-6-4-12-21(14-16)26(23,24)20(2)3/h7-10,16H,4-6,11-14H2,1-3H3,(H,19,22)
InChIKeyLLGFWENANNAZAE-UHFFFAOYSA-N
MW399.58 g/mol
LogP2.11
Rot. Bonds8

About 1-(dimethylsulfamoyl)-N-[3-(4-methylphenyl)sulfanylpropyl]piperidine-3-carboxamide

1-(dimethylsulfamoyl)-N-[3-(4-methylphenyl)sulfanylpropyl]piperidine-3-carboxamide (PubChem CID 70702920) has the molecular formula C18H29N3O3S2 and a molecular weight of 399.58 g/mol. Its IUPAC name is 1-(dimethylsulfamoyl)-N-[3-(4-methylphenyl)sulfanylpropyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(dimethylsulfamoyl)-N-[3-(4-methylphenyl)sulfanylpropyl]piperidine-3-carboxamide
PubChem CID70702920
Molecular FormulaC18H29N3O3S2
Molecular Weight399.58 g/mol
Exact Mass399.17
IUPAC Name1-(dimethylsulfamoyl)-N-[3-(4-methylphenyl)sulfanylpropyl]piperidine-3-carboxamide
SMILESCc1ccc(SCCCNC(=O)C2CCCN(S(=O)(=O)N(C)C)C2)cc1
InChIInChI=1S/C18H29N3O3S2/c1-15-7-9-17(10-8-15)25-13-5-11-19-18(22)16-6-4-12-21(14-16)26(23,24)20(2)3/h7-10,16H,4-6,11-14H2,1-3H3,(H,19,22)
InChIKeyLLGFWENANNAZAE-UHFFFAOYSA-N
XLogP2.11
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 ≤ 52.11
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

(3R)-1-ethylsulfonyl-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxamide
CID 95119092
1-(benzenesulfonyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]piperidine-3-carboxamide
CID 46438856
(3R)-1-(dimethylsulfamoyl)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 28569761
(3R)-1-(dimethylsulfamoyl)-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 28955789
1-(dimethylsulfamoyl)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 43917077
1-(dimethylsulfamoyl)-N-[1-(4-methylphenyl)propyl]piperidine-3-carboxamide
CID 43876701
(3R)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-1-(dimethylsulfamoyl)piperidine-3-carboxamide
CID 28574449
N-(3-methoxypropyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 3156754
(3R)-1-(dimethylsulfamoyl)-N-methyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 28631723
1-(dimethylsulfamoyl)-N-[2-(4-fluorophenoxy)ethyl]piperidine-3-carboxamide
CID 133239624
1-(dimethylsulfamoyl)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]piperidine-3-carboxamide
CID 133240658
N-[3-(methylamino)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 119431683

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylsulfamoyl)-N-[3-(4-methylphenyl)sulfanylpropyl]piperidine-3-carboxamide?
The IUPAC name of 1-(dimethylsulfamoyl)-N-[3-(4-methylphenyl)sulfanylpropyl]piperidine-3-carboxamide (CID 70702920) is 1-(dimethylsulfamoyl)-N-[3-(4-methylphenyl)sulfanylpropyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-(dimethylsulfamoyl)-N-[3-(4-methylphenyl)sulfanylpropyl]piperidine-3-carboxamide?
The canonical SMILES for 1-(dimethylsulfamoyl)-N-[3-(4-methylphenyl)sulfanylpropyl]piperidine-3-carboxamide is Cc1ccc(SCCCNC(=O)C2CCCN(S(=O)(=O)N(C)C)C2)cc1.
What is the InChIKey of 1-(dimethylsulfamoyl)-N-[3-(4-methylphenyl)sulfanylpropyl]piperidine-3-carboxamide?
The InChIKey is LLGFWENANNAZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3S2/c1-15-7-9-17(10-8-15)25-13-5-11-19-18(22)16-6-4-12-21(14-16)26(23,24)20(2)3/h7-10,16H,4-6,11-14H2,1-3H3,(H,19,22).
What are the key properties of 1-(dimethylsulfamoyl)-N-[3-(4-methylphenyl)sulfanylpropyl]piperidine-3-carboxamide?
1-(dimethylsulfamoyl)-N-[3-(4-methylphenyl)sulfanylpropyl]piperidine-3-carboxamide has a molecular weight of 399.58 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylsulfamoyl)-N-[3-(4-methylphenyl)sulfanylpropyl]piperidine-3-carboxamide is sourced from PubChem (CID 70702920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).