(3R)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide

C20H26N2O4S2 — CID 8547879

IUPAC(3R)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(C)cc1CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C20H26N2O4S2/c1-15-7-8-18(26-2)16(13-15)9-10-21-20(23)17-5-3-11-22(14-17)28(24,25)19-6-4-12-27-19/h4,6-8,12-13,17H,3,5,9-11,14H2,1-2H3,(H,21,23)/t17-/m1/s1
InChIKeyVLFXYWLYZSMDGJ-QGZVFWFLSA-N
MW422.57 g/mol
LogP2.82
Rot. Bonds7

About (3R)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide

(3R)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide (PubChem CID 8547879) has the molecular formula C20H26N2O4S2 and a molecular weight of 422.57 g/mol. Its IUPAC name is (3R)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
PubChem CID8547879
Molecular FormulaC20H26N2O4S2
Molecular Weight422.57 g/mol
Exact Mass422.13
IUPAC Name(3R)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(C)cc1CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C20H26N2O4S2/c1-15-7-8-18(26-2)16(13-15)9-10-21-20(23)17-5-3-11-22(14-17)28(24,25)19-6-4-12-27-19/h4,6-8,12-13,17H,3,5,9-11,14H2,1-2H3,(H,21,23)/t17-/m1/s1
InChIKeyVLFXYWLYZSMDGJ-QGZVFWFLSA-N
XLogP2.82
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-propyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92802331
N-(2-naphthalen-1-ylethyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 46442413
(3R)-N-[(4-methylphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 7410118
N-(2,5-dimethylphenyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 16826177
N-[3-(dimethylamino)propyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 43917011
(3S)-N-[3-(dimethylamino)propyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 38017869
(3R)-N-[3-(4-methoxyphenyl)propyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 38011691
(3R)-N-[2-(3-methoxyphenoxy)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 94111152
(3R)-N-(3-pyrrolidin-1-ylpropyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 94019515
(3R)-N-[2-(1-methylpiperidin-4-yl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 95875459
N-[3-(4-methylpiperazin-1-yl)propyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 43905757
(3S)-N-(2-hydroxyethyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 40975755

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide (CID 8547879) is (3R)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide is COc1ccc(C)cc1CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1.
What is the InChIKey of (3R)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The InChIKey is VLFXYWLYZSMDGJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H26N2O4S2/c1-15-7-8-18(26-2)16(13-15)9-10-21-20(23)17-5-3-11-22(14-17)28(24,25)19-6-4-12-27-19/h4,6-8,12-13,17H,3,5,9-11,14H2,1-2H3,(H,21,23)/t17-/m1/s1.
What are the key properties of (3R)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
(3R)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide has a molecular weight of 422.57 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 8547879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).