(2S)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(2,5-dimethylphenyl)propanamide

C20H25ClN2O3S2 — CID 95088842

IUPAC(2S)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(2,5-dimethylphenyl)propanamide
SMILESCc1ccc(C)c(NC(=O)[C@@H](C)C2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)c1
InChIInChI=1S/C20H25ClN2O3S2/c1-13-4-5-14(2)17(12-13)22-20(24)15(3)16-8-10-23(11-9-16)28(25,26)19-7-6-18(21)27-19/h4-7,12,15-16H,8-11H2,1-3H3,(H,22,24)/t15-/m0/s1
InChIKeyCEMUNGGJKLFXCP-HNNXBMFYSA-N
MW441.02 g/mol
LogP4.69
Rot. Bonds5

About (2S)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(2,5-dimethylphenyl)propanamide

(2S)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(2,5-dimethylphenyl)propanamide (PubChem CID 95088842) has the molecular formula C20H25ClN2O3S2 and a molecular weight of 441.02 g/mol. Its IUPAC name is (2S)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(2,5-dimethylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(2,5-dimethylphenyl)propanamide
PubChem CID95088842
Molecular FormulaC20H25ClN2O3S2
Molecular Weight441.02 g/mol
Exact Mass440.10
IUPAC Name(2S)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(2,5-dimethylphenyl)propanamide
SMILESCc1ccc(C)c(NC(=O)[C@@H](C)C2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)c1
InChIInChI=1S/C20H25ClN2O3S2/c1-13-4-5-14(2)17(12-13)22-20(24)15(3)16-8-10-23(11-9-16)28(25,26)19-7-6-18(21)27-19/h4-7,12,15-16H,8-11H2,1-3H3,(H,22,24)/t15-/m0/s1
InChIKeyCEMUNGGJKLFXCP-HNNXBMFYSA-N
XLogP4.69
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.02
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(2,4-dimethylphenyl)propanamide
CID 53119048
methyl 2-[2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanoylamino]benzoate
CID 53119039
N-(3-acetylphenyl)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanamide
CID 53119060
(2R)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-cyclohexylpropanamide
CID 95088901
2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-cyclohexylpropanamide
CID 53119077
(2S)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(3,4-dimethoxyphenyl)propanamide
CID 95088792
2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(3-ethoxypropyl)propanamide
CID 53119071
2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(3-piperidin-1-ylpropyl)propanamide
CID 53031704
(2R)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 95088891
(2S)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[3-[cyclohexyl(methyl)amino]propyl]propanamide
CID 95088926
2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[[4-(dimethylamino)phenyl]methyl]propanamide
CID 53119096
(2R)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 95088825

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(2,5-dimethylphenyl)propanamide?
The IUPAC name of (2S)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(2,5-dimethylphenyl)propanamide (CID 95088842) is (2S)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(2,5-dimethylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(2,5-dimethylphenyl)propanamide?
The canonical SMILES for (2S)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(2,5-dimethylphenyl)propanamide is Cc1ccc(C)c(NC(=O)[C@@H](C)C2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)c1.
What is the InChIKey of (2S)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(2,5-dimethylphenyl)propanamide?
The InChIKey is CEMUNGGJKLFXCP-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H25ClN2O3S2/c1-13-4-5-14(2)17(12-13)22-20(24)15(3)16-8-10-23(11-9-16)28(25,26)19-7-6-18(21)27-19/h4-7,12,15-16H,8-11H2,1-3H3,(H,22,24)/t15-/m0/s1.
What are the key properties of (2S)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(2,5-dimethylphenyl)propanamide?
(2S)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(2,5-dimethylphenyl)propanamide has a molecular weight of 441.02 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(2,5-dimethylphenyl)propanamide is sourced from PubChem (CID 95088842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).