N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylphenyl)sulfonylamino]-4-piperidin-1-ylbenzamide

C27H29N3O5S — CID 4549293

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylphenyl)sulfonylamino]-4-piperidin-1-ylbenzamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc2N2CCCCC2)cc1
InChIInChI=1S/C27H29N3O5S/c1-19-5-9-22(10-6-19)36(32,33)29-23-16-21(8-11-24(23)30-13-3-2-4-14-30)27(31)28-17-20-7-12-25-26(15-20)35-18-34-25/h5-12,15-16,29H,2-4,13-14,17-18H2,1H3,(H,28,31)
InChIKeyMYZFQHVZXBQKSL-UHFFFAOYSA-N
MW507.61 g/mol
LogP4.44
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylphenyl)sulfonylamino]-4-piperidin-1-ylbenzamide

N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylphenyl)sulfonylamino]-4-piperidin-1-ylbenzamide (PubChem CID 4549293) has the molecular formula C27H29N3O5S and a molecular weight of 507.61 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylphenyl)sulfonylamino]-4-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylphenyl)sulfonylamino]-4-piperidin-1-ylbenzamide
PubChem CID4549293
Molecular FormulaC27H29N3O5S
Molecular Weight507.61 g/mol
Exact Mass507.18
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylphenyl)sulfonylamino]-4-piperidin-1-ylbenzamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc2N2CCCCC2)cc1
InChIInChI=1S/C27H29N3O5S/c1-19-5-9-22(10-6-19)36(32,33)29-23-16-21(8-11-24(23)30-13-3-2-4-14-30)27(31)28-17-20-7-12-25-26(15-20)35-18-34-25/h5-12,15-16,29H,2-4,13-14,17-18H2,1H3,(H,28,31)
InChIKeyMYZFQHVZXBQKSL-UHFFFAOYSA-N
XLogP4.44
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-7-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1H-quinoline-3-carboxamide
CID 57340900
4-({2-[(2H-1,3-Benzodioxol-5-YL)methyl]-3-oxo-2,3-dihydro-1H-isoindol-1-YL}amino)-N,N-diethylbenzene-1-sulfonamide
CID 5308996
N-(1,3-benzodioxol-5-ylmethyl)-10-ethyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide 5-oxide
CID 20861039
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-(4-ethoxyphenyl)-N,4-dimethylbenzenesulfonamide
CID 4850860
[4-[4-(1,3-Benzodioxol-5-ylmethylamino)phenyl]piperazin-1-yl]-phenylmethanone
CID 1017311
N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N,4-dimethylbenzenesulfonamide
CID 1304330
N-(1,3-benzodioxol-5-ylmethyl)-4-[methyl(phenylsulfonyl)amino]benzamide
CID 2207130
[2-(1,3-Benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2354592
7-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-ethyl-1H-quinoxaline-2,3-dione
CID 2459085
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methoxyphenyl)-methylsulfamoyl]benzamide
CID 2597169
N-(1,3-benzodioxol-5-ylmethyl)-4-[(2-methoxyphenyl)-methylsulfamoyl]benzamide
CID 2597179
N-(4-{[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]carbonyl}phenyl)-N-methylbenzenesulfonamide
CID 2928869

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylphenyl)sulfonylamino]-4-piperidin-1-ylbenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylphenyl)sulfonylamino]-4-piperidin-1-ylbenzamide (CID 4549293) is N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylphenyl)sulfonylamino]-4-piperidin-1-ylbenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylphenyl)sulfonylamino]-4-piperidin-1-ylbenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylphenyl)sulfonylamino]-4-piperidin-1-ylbenzamide is Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc2N2CCCCC2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylphenyl)sulfonylamino]-4-piperidin-1-ylbenzamide?
The InChIKey is MYZFQHVZXBQKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5S/c1-19-5-9-22(10-6-19)36(32,33)29-23-16-21(8-11-24(23)30-13-3-2-4-14-30)27(31)28-17-20-7-12-25-26(15-20)35-18-34-25/h5-12,15-16,29H,2-4,13-14,17-18H2,1H3,(H,28,31).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylphenyl)sulfonylamino]-4-piperidin-1-ylbenzamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylphenyl)sulfonylamino]-4-piperidin-1-ylbenzamide has a molecular weight of 507.61 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylphenyl)sulfonylamino]-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 4549293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).