5-(1,3-benzodioxol-5-ylamino)-6-[4-(4-chlorophenoxy)piperidin-1-yl]-N,N-dimethylpyridine-3-sulfonamide

C25H27ClN4O5S — CID 146613774

IUPAC5-(1,3-benzodioxol-5-ylamino)-6-[4-(4-chlorophenoxy)piperidin-1-yl]-N,N-dimethylpyridine-3-sulfonamide
SMILESCN(C)S(=O)(=O)c1cnc(N2CCC(Oc3ccc(Cl)cc3)CC2)c(Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C25H27ClN4O5S/c1-29(2)36(31,32)21-14-22(28-18-5-8-23-24(13-18)34-16-33-23)25(27-15-21)30-11-9-20(10-12-30)35-19-6-3-17(26)4-7-19/h3-8,13-15,20,28H,9-12,16H2,1-2H3
InChIKeyABYIPEGQDSZWMB-UHFFFAOYSA-N
MW531.03 g/mol
LogP4.51
Rot. Bonds7

About 5-(1,3-benzodioxol-5-ylamino)-6-[4-(4-chlorophenoxy)piperidin-1-yl]-N,N-dimethylpyridine-3-sulfonamide

5-(1,3-benzodioxol-5-ylamino)-6-[4-(4-chlorophenoxy)piperidin-1-yl]-N,N-dimethylpyridine-3-sulfonamide (PubChem CID 146613774) has the molecular formula C25H27ClN4O5S and a molecular weight of 531.03 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylamino)-6-[4-(4-chlorophenoxy)piperidin-1-yl]-N,N-dimethylpyridine-3-sulfonamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylamino)-6-[4-(4-chlorophenoxy)piperidin-1-yl]-N,N-dimethylpyridine-3-sulfonamide
PubChem CID146613774
Molecular FormulaC25H27ClN4O5S
Molecular Weight531.03 g/mol
Exact Mass530.14
IUPAC Name5-(1,3-benzodioxol-5-ylamino)-6-[4-(4-chlorophenoxy)piperidin-1-yl]-N,N-dimethylpyridine-3-sulfonamide
SMILESCN(C)S(=O)(=O)c1cnc(N2CCC(Oc3ccc(Cl)cc3)CC2)c(Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C25H27ClN4O5S/c1-29(2)36(31,32)21-14-22(28-18-5-8-23-24(13-18)34-16-33-23)25(27-15-21)30-11-9-20(10-12-30)35-19-6-3-17(26)4-7-19/h3-8,13-15,20,28H,9-12,16H2,1-2H3
InChIKeyABYIPEGQDSZWMB-UHFFFAOYSA-N
XLogP4.51
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.03
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-(1,3-benzodioxol-5-ylamino)-6-[4-(4-chlorophenoxy)piperidin-1-yl]-N,N-dimethylpyridine-3-sulfonamide with MolForge

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Related Compounds

6-[4-(4-chlorophenoxy)piperidin-1-yl]-5-(2,3-dihydro-1-benzofuran-5-ylamino)-N,N-dimethylpyridine-3-sulfonamide
CID 146613773
N-(1,3-benzodioxol-5-yl)-5-morpholin-4-ylsulfonylpyridin-2-amine
CID 2998854
6-[4-(4-chlorophenoxy)piperidin-1-yl]-5-(4-ethoxyanilino)-N,N-dimethylpyridine-3-sulfonamide
CID 164611706
6-[4-(4-chlorophenoxy)piperidin-1-yl]-N,N-dimethyl-5-(4-propoxyanilino)pyridine-3-sulfonamide
CID 164613148
N-[5-chloro-6-[4-(3-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 86764985
N-[6-(1,3-benzodioxol-5-ylamino)-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 113021620
N-[5-(1,3-benzodioxol-5-ylamino)-2-pyridinyl]-4-fluorobenzenesulfonamide
CID 113036197
N-[4-[1,3-benzodioxol-5-yl(methyl)amino]-2-imidazol-1-ylpyrimidin-5-yl]-4-chlorobenzenesulfonamide
CID 54212848
4-[[4-[(5-Chloro-1,3-benzodioxol-4-yl)-(2-methoxyethyl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 66931058
3-[[4-[(5-Chloro-1,3-benzodioxol-4-yl)-(2-methoxyethyl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 66931217
3-[[4-[(5-Chloro-1,3-benzodioxol-4-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 66931287
N-(1,3-benzodioxol-5-yl)-1-(3-chloro-2-pyridinyl)pyrrole-2-sulfonamide
CID 70138660

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylamino)-6-[4-(4-chlorophenoxy)piperidin-1-yl]-N,N-dimethylpyridine-3-sulfonamide?
The IUPAC name of 5-(1,3-benzodioxol-5-ylamino)-6-[4-(4-chlorophenoxy)piperidin-1-yl]-N,N-dimethylpyridine-3-sulfonamide (CID 146613774) is 5-(1,3-benzodioxol-5-ylamino)-6-[4-(4-chlorophenoxy)piperidin-1-yl]-N,N-dimethylpyridine-3-sulfonamide.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylamino)-6-[4-(4-chlorophenoxy)piperidin-1-yl]-N,N-dimethylpyridine-3-sulfonamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylamino)-6-[4-(4-chlorophenoxy)piperidin-1-yl]-N,N-dimethylpyridine-3-sulfonamide is CN(C)S(=O)(=O)c1cnc(N2CCC(Oc3ccc(Cl)cc3)CC2)c(Nc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylamino)-6-[4-(4-chlorophenoxy)piperidin-1-yl]-N,N-dimethylpyridine-3-sulfonamide?
The InChIKey is ABYIPEGQDSZWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O5S/c1-29(2)36(31,32)21-14-22(28-18-5-8-23-24(13-18)34-16-33-23)25(27-15-21)30-11-9-20(10-12-30)35-19-6-3-17(26)4-7-19/h3-8,13-15,20,28H,9-12,16H2,1-2H3.
What are the key properties of 5-(1,3-benzodioxol-5-ylamino)-6-[4-(4-chlorophenoxy)piperidin-1-yl]-N,N-dimethylpyridine-3-sulfonamide?
5-(1,3-benzodioxol-5-ylamino)-6-[4-(4-chlorophenoxy)piperidin-1-yl]-N,N-dimethylpyridine-3-sulfonamide has a molecular weight of 531.03 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylamino)-6-[4-(4-chlorophenoxy)piperidin-1-yl]-N,N-dimethylpyridine-3-sulfonamide is sourced from PubChem (CID 146613774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).