(3R)-1-ethylsulfonyl-N-(4-iodophenyl)piperidine-3-carboxamide

C14H19IN2O3S — CID 41447084

IUPAC(3R)-1-ethylsulfonyl-N-(4-iodophenyl)piperidine-3-carboxamide
SMILESCCS(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(I)cc2)C1
InChIInChI=1S/C14H19IN2O3S/c1-2-21(19,20)17-9-3-4-11(10-17)14(18)16-13-7-5-12(15)6-8-13/h5-8,11H,2-4,9-10H2,1H3,(H,16,18)/t11-/m1/s1
InChIKeyPKRKQMYRZKAWNM-LLVKDONJSA-N
MW422.29 g/mol
LogP2.29
Rot. Bonds4

About (3R)-1-ethylsulfonyl-N-(4-iodophenyl)piperidine-3-carboxamide

(3R)-1-ethylsulfonyl-N-(4-iodophenyl)piperidine-3-carboxamide (PubChem CID 41447084) has the molecular formula C14H19IN2O3S and a molecular weight of 422.29 g/mol. Its IUPAC name is (3R)-1-ethylsulfonyl-N-(4-iodophenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-ethylsulfonyl-N-(4-iodophenyl)piperidine-3-carboxamide
PubChem CID41447084
Molecular FormulaC14H19IN2O3S
Molecular Weight422.29 g/mol
Exact Mass422.02
IUPAC Name(3R)-1-ethylsulfonyl-N-(4-iodophenyl)piperidine-3-carboxamide
SMILESCCS(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(I)cc2)C1
InChIInChI=1S/C14H19IN2O3S/c1-2-21(19,20)17-9-3-4-11(10-17)14(18)16-13-7-5-12(15)6-8-13/h5-8,11H,2-4,9-10H2,1H3,(H,16,18)/t11-/m1/s1
InChIKeyPKRKQMYRZKAWNM-LLVKDONJSA-N
XLogP2.29
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.29
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-(4-ethylphenyl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447063
(3R)-N-(4-carbamoylphenyl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447175
1-ethylsulfonyl-N-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 17018131
(3R)-1-(4-bromophenyl)sulfonyl-N-(4-iodophenyl)piperidine-3-carboxamide
CID 126380948
(3R)-1-ethylsulfonyl-N-naphthalen-2-ylpiperidine-3-carboxamide
CID 95194931
1-ethylsulfonyl-N-(4-prop-2-enoxyphenyl)piperidine-3-carboxamide
CID 50945076
2-[[4-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]benzoyl]amino]acetic acid
CID 119220408
(3S)-N-(3,4-dimethoxyphenyl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447145
1-(2,5-dimethylphenyl)sulfonyl-N-(4-iodophenyl)piperidine-3-carboxamide
CID 133254954
(3S)-1-ethylsulfonyl-N-(3-methylphenyl)piperidine-3-carboxamide
CID 41447046
(3R)-1-ethylsulfonyl-N-(3-methylphenyl)piperidine-3-carboxamide
CID 41447048
(3R)-N-(1,3-benzodioxol-5-yl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447151

Frequently Asked Questions

What is the IUPAC name of (3R)-1-ethylsulfonyl-N-(4-iodophenyl)piperidine-3-carboxamide?
The IUPAC name of (3R)-1-ethylsulfonyl-N-(4-iodophenyl)piperidine-3-carboxamide (CID 41447084) is (3R)-1-ethylsulfonyl-N-(4-iodophenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-ethylsulfonyl-N-(4-iodophenyl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-ethylsulfonyl-N-(4-iodophenyl)piperidine-3-carboxamide is CCS(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(I)cc2)C1.
What is the InChIKey of (3R)-1-ethylsulfonyl-N-(4-iodophenyl)piperidine-3-carboxamide?
The InChIKey is PKRKQMYRZKAWNM-LLVKDONJSA-N. The full InChI is InChI=1S/C14H19IN2O3S/c1-2-21(19,20)17-9-3-4-11(10-17)14(18)16-13-7-5-12(15)6-8-13/h5-8,11H,2-4,9-10H2,1H3,(H,16,18)/t11-/m1/s1.
What are the key properties of (3R)-1-ethylsulfonyl-N-(4-iodophenyl)piperidine-3-carboxamide?
(3R)-1-ethylsulfonyl-N-(4-iodophenyl)piperidine-3-carboxamide has a molecular weight of 422.29 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-ethylsulfonyl-N-(4-iodophenyl)piperidine-3-carboxamide is sourced from PubChem (CID 41447084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).