N-ethyl-4-[4-(1-sulfanylethyl)phenyl]sulfonylpiperidine-1-carboxamide

C16H24N2O3S2 — CID 143457254

IUPACN-ethyl-4-[4-(1-sulfanylethyl)phenyl]sulfonylpiperidine-1-carboxamide
SMILESCCNC(=O)N1CCC(S(=O)(=O)c2ccc(C(C)S)cc2)CC1
InChIInChI=1S/C16H24N2O3S2/c1-3-17-16(19)18-10-8-15(9-11-18)23(20,21)14-6-4-13(5-7-14)12(2)22/h4-7,12,15,22H,3,8-11H2,1-2H3,(H,17,19)
InChIKeyJVMMJJXGHLRKKX-UHFFFAOYSA-N
MW356.51 g/mol
LogP2.64
Rot. Bonds4

About N-ethyl-4-[4-(1-sulfanylethyl)phenyl]sulfonylpiperidine-1-carboxamide

N-ethyl-4-[4-(1-sulfanylethyl)phenyl]sulfonylpiperidine-1-carboxamide (PubChem CID 143457254) has the molecular formula C16H24N2O3S2 and a molecular weight of 356.51 g/mol. Its IUPAC name is N-ethyl-4-[4-(1-sulfanylethyl)phenyl]sulfonylpiperidine-1-carboxamide.

Molecular Properties

Compound NameN-ethyl-4-[4-(1-sulfanylethyl)phenyl]sulfonylpiperidine-1-carboxamide
PubChem CID143457254
Molecular FormulaC16H24N2O3S2
Molecular Weight356.51 g/mol
Exact Mass356.12
IUPAC NameN-ethyl-4-[4-(1-sulfanylethyl)phenyl]sulfonylpiperidine-1-carboxamide
SMILESCCNC(=O)N1CCC(S(=O)(=O)c2ccc(C(C)S)cc2)CC1
InChIInChI=1S/C16H24N2O3S2/c1-3-17-16(19)18-10-8-15(9-11-18)23(20,21)14-6-4-13(5-7-14)12(2)22/h4-7,12,15,22H,3,8-11H2,1-2H3,(H,17,19)
InChIKeyJVMMJJXGHLRKKX-UHFFFAOYSA-N
XLogP2.64
TPSA66.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(benzenesulfonyl)-N-ethylpyrrolidine-1-carboxamide
CID 97414974
N-(2-methoxyethyl)-4-(4-methoxyphenyl)sulfonylpiperidine-1-carboxamide
CID 90591979
2-ethyl-1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]butan-1-one
CID 145184231
4-(4-fluorophenyl)sulfonyl-N-(4-methylphenyl)piperidine-1-carboxamide
CID 90589838
4-(benzenesulfonyl)-N-iodopiperidine-1-carboxamide
CID 143541768
1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]pentan-1-one
CID 90589548
4-(4-chlorophenyl)sulfonylpiperidine-1-carbonyl chloride
CID 87288005
N-ethyl-4-[2-(methylamino)-2-oxoethyl]sulfonylpiperidine-1-carboxamide
CID 90592778
1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]propan-1-one
CID 57396619
N-(3,4-dichlorophenyl)-4-(4-fluorophenyl)sulfonylpiperidine-1-carboxamide
CID 90589813
4-(4-methylphenyl)sulfonyl-N-(2-methylsulfanylphenyl)piperidine-1-carboxamide
CID 24731921
N-ethyl-4-(2-methylpropylamino)piperidine-1-carboxamide
CID 115903388

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[4-(1-sulfanylethyl)phenyl]sulfonylpiperidine-1-carboxamide?
The IUPAC name of N-ethyl-4-[4-(1-sulfanylethyl)phenyl]sulfonylpiperidine-1-carboxamide (CID 143457254) is N-ethyl-4-[4-(1-sulfanylethyl)phenyl]sulfonylpiperidine-1-carboxamide.
What is the SMILES notation for N-ethyl-4-[4-(1-sulfanylethyl)phenyl]sulfonylpiperidine-1-carboxamide?
The canonical SMILES for N-ethyl-4-[4-(1-sulfanylethyl)phenyl]sulfonylpiperidine-1-carboxamide is CCNC(=O)N1CCC(S(=O)(=O)c2ccc(C(C)S)cc2)CC1.
What is the InChIKey of N-ethyl-4-[4-(1-sulfanylethyl)phenyl]sulfonylpiperidine-1-carboxamide?
The InChIKey is JVMMJJXGHLRKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S2/c1-3-17-16(19)18-10-8-15(9-11-18)23(20,21)14-6-4-13(5-7-14)12(2)22/h4-7,12,15,22H,3,8-11H2,1-2H3,(H,17,19).
What are the key properties of N-ethyl-4-[4-(1-sulfanylethyl)phenyl]sulfonylpiperidine-1-carboxamide?
N-ethyl-4-[4-(1-sulfanylethyl)phenyl]sulfonylpiperidine-1-carboxamide has a molecular weight of 356.51 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[4-(1-sulfanylethyl)phenyl]sulfonylpiperidine-1-carboxamide is sourced from PubChem (CID 143457254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).