(2S)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(3,4-dimethoxyphenyl)propanamide

C20H25ClN2O5S2 — CID 95088792

IUPAC(2S)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(3,4-dimethoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)[C@@H](C)C2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1OC
InChIInChI=1S/C20H25ClN2O5S2/c1-13(20(24)22-15-4-5-16(27-2)17(12-15)28-3)14-8-10-23(11-9-14)30(25,26)19-7-6-18(21)29-19/h4-7,12-14H,8-11H2,1-3H3,(H,22,24)/t13-/m0/s1
InChIKeyPCECDAYFVAEBBM-ZDUSSCGKSA-N
MW473.02 g/mol
LogP4.09
Rot. Bonds7

About (2S)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(3,4-dimethoxyphenyl)propanamide

(2S)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(3,4-dimethoxyphenyl)propanamide (PubChem CID 95088792) has the molecular formula C20H25ClN2O5S2 and a molecular weight of 473.02 g/mol. Its IUPAC name is (2S)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(3,4-dimethoxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(3,4-dimethoxyphenyl)propanamide
PubChem CID95088792
Molecular FormulaC20H25ClN2O5S2
Molecular Weight473.02 g/mol
Exact Mass472.09
IUPAC Name(2S)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(3,4-dimethoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)[C@@H](C)C2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1OC
InChIInChI=1S/C20H25ClN2O5S2/c1-13(20(24)22-15-4-5-16(27-2)17(12-15)28-3)14-8-10-23(11-9-14)30(25,26)19-7-6-18(21)29-19/h4-7,12-14H,8-11H2,1-3H3,(H,22,24)/t13-/m0/s1
InChIKeyPCECDAYFVAEBBM-ZDUSSCGKSA-N
XLogP4.09
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.02
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-acetylphenyl)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanamide
CID 53119060
methyl 2-[2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanoylamino]benzoate
CID 53119039
(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)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide
CID 51648877
(2R)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 95088825
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
2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[[4-(dimethylamino)phenyl]methyl]propanamide
CID 53119096
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanamide
CID 95088834
4-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]-N-phenylpiperidine-1-carboxamide
CID 53057885
1-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxamide
CID 18078359

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(3,4-dimethoxyphenyl)propanamide?
The IUPAC name of (2S)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(3,4-dimethoxyphenyl)propanamide (CID 95088792) is (2S)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(3,4-dimethoxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(3,4-dimethoxyphenyl)propanamide?
The canonical SMILES for (2S)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(3,4-dimethoxyphenyl)propanamide is COc1ccc(NC(=O)[C@@H](C)C2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1OC.
What is the InChIKey of (2S)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(3,4-dimethoxyphenyl)propanamide?
The InChIKey is PCECDAYFVAEBBM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H25ClN2O5S2/c1-13(20(24)22-15-4-5-16(27-2)17(12-15)28-3)14-8-10-23(11-9-14)30(25,26)19-7-6-18(21)29-19/h4-7,12-14H,8-11H2,1-3H3,(H,22,24)/t13-/m0/s1.
What are the key properties of (2S)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(3,4-dimethoxyphenyl)propanamide?
(2S)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(3,4-dimethoxyphenyl)propanamide has a molecular weight of 473.02 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(3,4-dimethoxyphenyl)propanamide is sourced from PubChem (CID 95088792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).