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

C20H23ClN2O5S2 — CID 95088834

IUPAC(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanamide
SMILESC[C@H](C(=O)NCc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C20H23ClN2O5S2/c1-13(20(24)22-11-14-2-3-16-17(10-14)28-12-27-16)15-6-8-23(9-7-15)30(25,26)19-5-4-18(21)29-19/h2-5,10,13,15H,6-9,11-12H2,1H3,(H,22,24)/t13-/m0/s1
InChIKeyZHABAIKCBVBMON-ZDUSSCGKSA-N
MW471.00 g/mol
LogP3.48
Rot. Bonds6

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

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanamide (PubChem CID 95088834) has the molecular formula C20H23ClN2O5S2 and a molecular weight of 471.00 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanamide
PubChem CID95088834
Molecular FormulaC20H23ClN2O5S2
Molecular Weight471.00 g/mol
Exact Mass470.07
IUPAC Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanamide
SMILESC[C@H](C(=O)NCc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C20H23ClN2O5S2/c1-13(20(24)22-11-14-2-3-16-17(10-14)28-12-27-16)15-6-8-23(9-7-15)30(25,26)19-5-4-18(21)29-19/h2-5,10,13,15H,6-9,11-12H2,1H3,(H,22,24)/t13-/m0/s1
InChIKeyZHABAIKCBVBMON-ZDUSSCGKSA-N
XLogP3.48
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.00
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxamide
CID 56835731
(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-piperidin-1-ylpropyl)propanamide
CID 53031704
2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-cyclohexylpropanamide
CID 53119077
1-(1,3-benzodioxol-5-ylmethyl)-4-(5-chlorothiophen-2-yl)sulfonylpiperazine
CID 4082151
2-(azetidin-3-yl)-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 116677298
(2R)-N-[(4-chlorophenyl)methyl]-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide
CID 95088661
2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(2,4-dimethylphenyl)propanamide
CID 53119048
(2S)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(2,5-dimethylphenyl)propanamide
CID 95088842
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 30958888
(2S)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(3,4-dimethoxyphenyl)propanamide
CID 95088792
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]propanamide
CID 40919744

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanamide (CID 95088834) is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanamide is C[C@H](C(=O)NCc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanamide?
The InChIKey is ZHABAIKCBVBMON-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H23ClN2O5S2/c1-13(20(24)22-11-14-2-3-16-17(10-14)28-12-27-16)15-6-8-23(9-7-15)30(25,26)19-5-4-18(21)29-19/h2-5,10,13,15H,6-9,11-12H2,1H3,(H,22,24)/t13-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanamide?
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanamide has a molecular weight of 471.00 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanamide is sourced from PubChem (CID 95088834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).