(3S)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide

C20H26N2O5S2 — CID 94019231

IUPAC(3S)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
SMILESCOc1ccc([C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc1OC
InChIInChI=1S/C20H26N2O5S2/c1-14(15-8-9-17(26-2)18(12-15)27-3)21-20(23)16-6-4-10-22(13-16)29(24,25)19-7-5-11-28-19/h5,7-9,11-12,14,16H,4,6,10,13H2,1-3H3,(H,21,23)/t14-,16+/m1/s1
InChIKeyRPJGTLLVJPPEDC-ZBFHGGJFSA-N
MW438.57 g/mol
LogP3.04
Rot. Bonds7

About (3S)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide

(3S)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide (PubChem CID 94019231) has the molecular formula C20H26N2O5S2 and a molecular weight of 438.57 g/mol. Its IUPAC name is (3S)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
PubChem CID94019231
Molecular FormulaC20H26N2O5S2
Molecular Weight438.57 g/mol
Exact Mass438.13
IUPAC Name(3S)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
SMILESCOc1ccc([C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc1OC
InChIInChI=1S/C20H26N2O5S2/c1-14(15-8-9-17(26-2)18(12-15)27-3)21-20(23)16-6-4-10-22(13-16)29(24,25)19-7-5-11-28-19/h5,7-9,11-12,14,16H,4,6,10,13H2,1-3H3,(H,21,23)/t14-,16+/m1/s1
InChIKeyRPJGTLLVJPPEDC-ZBFHGGJFSA-N
XLogP3.04
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92686059
N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 46460923
(3R)-N-[(1R)-1-(3-chlorophenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 9092739
N-(1-pyridin-4-ylethyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 18160601
N-propan-2-yl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 3239956
N-butan-2-yl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 51228957
N-[1-(4-chlorophenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 133163361
(3R)-N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 9143984
1-thiophen-2-ylsulfonyl-N-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide
CID 55412270
(3S)-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 94012773
(3S)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-1-ethylsulfonylpiperidine-3-carboxamide
CID 125042906
N-methoxy-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 51279399

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide (CID 94019231) is (3S)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide is COc1ccc([C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc1OC.
What is the InChIKey of (3S)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The InChIKey is RPJGTLLVJPPEDC-ZBFHGGJFSA-N. The full InChI is InChI=1S/C20H26N2O5S2/c1-14(15-8-9-17(26-2)18(12-15)27-3)21-20(23)16-6-4-10-22(13-16)29(24,25)19-7-5-11-28-19/h5,7-9,11-12,14,16H,4,6,10,13H2,1-3H3,(H,21,23)/t14-,16+/m1/s1.
What are the key properties of (3S)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
(3S)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide has a molecular weight of 438.57 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 94019231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).