3-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanamide

C22H26N2O5S — CID 42030306

IUPAC3-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanamide
SMILESCc1ccc(S(=O)(=O)N2CCC(NC(=O)CCc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C22H26N2O5S/c1-16-2-6-19(7-3-16)30(26,27)24-12-10-18(11-13-24)23-22(25)9-5-17-4-8-20-21(14-17)29-15-28-20/h2-4,6-8,14,18H,5,9-13,15H2,1H3,(H,23,25)
InChIKeyKXZLQTHGOUUNBL-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.63
Rot. Bonds6

About 3-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanamide

3-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanamide (PubChem CID 42030306) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanamide
PubChem CID42030306
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanamide
SMILESCc1ccc(S(=O)(=O)N2CCC(NC(=O)CCc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C22H26N2O5S/c1-16-2-6-19(7-3-16)30(26,27)24-12-10-18(11-13-24)23-22(25)9-5-17-4-8-20-21(14-17)29-15-28-20/h2-4,6-8,14,18H,5,9-13,15H2,1H3,(H,23,25)
InChIKeyKXZLQTHGOUUNBL-UHFFFAOYSA-N
XLogP2.63
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N'-[3-(1,3-benzodioxol-5-yl)propanoyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide
CID 42884742
4-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine
CID 46086767
3-(1,3-benzodioxol-5-yl)-N-(1-cyclopropylpiperidin-4-yl)propanamide
CID 43051485
3-(3-chloro-4-methylphenyl)-N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]propanamide
CID 24611977
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 39966777
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 26911264
N-[1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-4-yl]-3-phenylpropanamide
CID 46456295
4-(methylamino)-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]butanamide;hydrochloride
CID 119699481
3-(1,3-benzodioxol-5-yl)-N-(3-methylcyclopentyl)propanamide
CID 114549652
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-benzodioxol-5-yl)propanamide
CID 17473344
2-methyl-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanamide
CID 18143240
N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 55735412

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanamide (CID 42030306) is 3-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanamide is Cc1ccc(S(=O)(=O)N2CCC(NC(=O)CCc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanamide?
The InChIKey is KXZLQTHGOUUNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-16-2-6-19(7-3-16)30(26,27)24-12-10-18(11-13-24)23-22(25)9-5-17-4-8-20-21(14-17)29-15-28-20/h2-4,6-8,14,18H,5,9-13,15H2,1H3,(H,23,25).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanamide?
3-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanamide has a molecular weight of 430.53 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanamide is sourced from PubChem (CID 42030306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).