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

C18H29N3O3S2 — CID 28569761

IUPAC(3R)-1-(dimethylsulfamoyl)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
SMILESCc1cccc(CSCCNC(=O)[C@@H]2CCCN(S(=O)(=O)N(C)C)C2)c1
InChIInChI=1S/C18H29N3O3S2/c1-15-6-4-7-16(12-15)14-25-11-9-19-18(22)17-8-5-10-21(13-17)26(23,24)20(2)3/h4,6-7,12,17H,5,8-11,13-14H2,1-3H3,(H,19,22)/t17-/m1/s1
InChIKeyRXQAJHDBCLSZRU-QGZVFWFLSA-N
MW399.58 g/mol
LogP1.86
Rot. Bonds8

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

(3R)-1-(dimethylsulfamoyl)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide (PubChem CID 28569761) has the molecular formula C18H29N3O3S2 and a molecular weight of 399.58 g/mol. Its IUPAC name is (3R)-1-(dimethylsulfamoyl)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(dimethylsulfamoyl)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
PubChem CID28569761
Molecular FormulaC18H29N3O3S2
Molecular Weight399.58 g/mol
Exact Mass399.17
IUPAC Name(3R)-1-(dimethylsulfamoyl)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
SMILESCc1cccc(CSCCNC(=O)[C@@H]2CCCN(S(=O)(=O)N(C)C)C2)c1
InChIInChI=1S/C18H29N3O3S2/c1-15-6-4-7-16(12-15)14-25-11-9-19-18(22)17-8-5-10-21(13-17)26(23,24)20(2)3/h4,6-7,12,17H,5,8-11,13-14H2,1-3H3,(H,19,22)/t17-/m1/s1
InChIKeyRXQAJHDBCLSZRU-QGZVFWFLSA-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

(3R)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-1-(dimethylsulfamoyl)piperidine-3-carboxamide
CID 28574449
(3R)-1-methyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 99970102
1-(dimethylsulfamoyl)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 43917077
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-1-(dimethylsulfamoyl)piperidine-3-carboxamide
CID 132613319
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 133189420
(3R)-N-benzyl-1-(dimethylsulfamoyl)piperidine-3-carboxamide
CID 39730085
(3R)-3-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]piperidine-1,3-dicarboxamide
CID 97145050
1-(dimethylsulfamoyl)-N-[3-(4-methylphenyl)sulfanylpropyl]piperidine-3-carboxamide
CID 70702920
1-(4-methoxyphenyl)sulfonyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 100654853
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 132667749
1-ethylsulfonyl-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 47001087
(3R)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92802323

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(dimethylsulfamoyl)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-(dimethylsulfamoyl)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide (CID 28569761) is (3R)-1-(dimethylsulfamoyl)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(dimethylsulfamoyl)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-(dimethylsulfamoyl)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide is Cc1cccc(CSCCNC(=O)[C@@H]2CCCN(S(=O)(=O)N(C)C)C2)c1.
What is the InChIKey of (3R)-1-(dimethylsulfamoyl)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide?
The InChIKey is RXQAJHDBCLSZRU-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H29N3O3S2/c1-15-6-4-7-16(12-15)14-25-11-9-19-18(22)17-8-5-10-21(13-17)26(23,24)20(2)3/h4,6-7,12,17H,5,8-11,13-14H2,1-3H3,(H,19,22)/t17-/m1/s1.
What are the key properties of (3R)-1-(dimethylsulfamoyl)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide?
(3R)-1-(dimethylsulfamoyl)-N-[2-[(3-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 (3R)-1-(dimethylsulfamoyl)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 28569761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).