(3S)-1-ethylsulfonyl-N-[3-(N-methylanilino)propyl]piperidine-3-carboxamide

C18H29N3O3S — CID 94782843

IUPAC(3S)-1-ethylsulfonyl-N-[3-(N-methylanilino)propyl]piperidine-3-carboxamide
SMILESCCS(=O)(=O)N1CCC[C@H](C(=O)NCCCN(C)c2ccccc2)C1
InChIInChI=1S/C18H29N3O3S/c1-3-25(23,24)21-14-7-9-16(15-21)18(22)19-12-8-13-20(2)17-10-5-4-6-11-17/h4-6,10-11,16H,3,7-9,12-15H2,1-2H3,(H,19,22)/t16-/m0/s1
InChIKeyULDKLXJDPVOCGK-INIZCTEOSA-N
MW367.52 g/mol
LogP1.69
Rot. Bonds8

About (3S)-1-ethylsulfonyl-N-[3-(N-methylanilino)propyl]piperidine-3-carboxamide

(3S)-1-ethylsulfonyl-N-[3-(N-methylanilino)propyl]piperidine-3-carboxamide (PubChem CID 94782843) has the molecular formula C18H29N3O3S and a molecular weight of 367.52 g/mol. Its IUPAC name is (3S)-1-ethylsulfonyl-N-[3-(N-methylanilino)propyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-ethylsulfonyl-N-[3-(N-methylanilino)propyl]piperidine-3-carboxamide
PubChem CID94782843
Molecular FormulaC18H29N3O3S
Molecular Weight367.52 g/mol
Exact Mass367.19
IUPAC Name(3S)-1-ethylsulfonyl-N-[3-(N-methylanilino)propyl]piperidine-3-carboxamide
SMILESCCS(=O)(=O)N1CCC[C@H](C(=O)NCCCN(C)c2ccccc2)C1
InChIInChI=1S/C18H29N3O3S/c1-3-25(23,24)21-14-7-9-16(15-21)18(22)19-12-8-13-20(2)17-10-5-4-6-11-17/h4-6,10-11,16H,3,7-9,12-15H2,1-2H3,(H,19,22)/t16-/m0/s1
InChIKeyULDKLXJDPVOCGK-INIZCTEOSA-N
XLogP1.69
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 51.69
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-[3-(N-methylanilino)propyl]-1-propylsulfonylpiperidine-3-carboxamide
CID 3242399
1-ethylsulfonyl-N'-methyl-N'-phenylpiperidine-3-carbohydrazide
CID 126797972
1-(2,6-dichlorophenyl)sulfonyl-N-[3-(N-methylanilino)propyl]piperidine-4-carboxamide
CID 27024550
(3S)-N-[3-(2-chlorophenyl)propyl]-1-ethylsulfonylpiperidine-3-carboxamide
CID 95119030
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-[2-(N-methylanilino)ethyl]piperidine-3-carboxamide
CID 55452204
(3S)-N-butyl-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 30382241
(3S)-1-(benzenesulfonyl)-N-pentylpiperidine-3-carboxamide
CID 38767342
N-[3-(N-methylanilino)propyl]-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 53025081
N-[3-(N-methylanilino)propyl]-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 53071435
4-[(1-benzylsulfonylpiperidine-3-carbonyl)amino]butanoic acid
CID 119171136
1-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]piperidine-3-carboxamide
CID 134025693
N-[3-[4-(dimethylamino)phenyl]propyl]-1-propylsulfonylpiperidine-3-carboxamide
CID 55683504

Frequently Asked Questions

What is the IUPAC name of (3S)-1-ethylsulfonyl-N-[3-(N-methylanilino)propyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-ethylsulfonyl-N-[3-(N-methylanilino)propyl]piperidine-3-carboxamide (CID 94782843) is (3S)-1-ethylsulfonyl-N-[3-(N-methylanilino)propyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-ethylsulfonyl-N-[3-(N-methylanilino)propyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-ethylsulfonyl-N-[3-(N-methylanilino)propyl]piperidine-3-carboxamide is CCS(=O)(=O)N1CCC[C@H](C(=O)NCCCN(C)c2ccccc2)C1.
What is the InChIKey of (3S)-1-ethylsulfonyl-N-[3-(N-methylanilino)propyl]piperidine-3-carboxamide?
The InChIKey is ULDKLXJDPVOCGK-INIZCTEOSA-N. The full InChI is InChI=1S/C18H29N3O3S/c1-3-25(23,24)21-14-7-9-16(15-21)18(22)19-12-8-13-20(2)17-10-5-4-6-11-17/h4-6,10-11,16H,3,7-9,12-15H2,1-2H3,(H,19,22)/t16-/m0/s1.
What are the key properties of (3S)-1-ethylsulfonyl-N-[3-(N-methylanilino)propyl]piperidine-3-carboxamide?
(3S)-1-ethylsulfonyl-N-[3-(N-methylanilino)propyl]piperidine-3-carboxamide has a molecular weight of 367.52 g/mol, XLogP of 1.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-ethylsulfonyl-N-[3-(N-methylanilino)propyl]piperidine-3-carboxamide is sourced from PubChem (CID 94782843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).