N-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]piperidin-4-yl]-2,4,6-trimethyl-N-pyridin-2-ylbenzenesulfonamide

C26H27F2N3O6S2 — CID 86273834

IUPACN-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]piperidin-4-yl]-2,4,6-trimethyl-N-pyridin-2-ylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N(c2ccccn2)C2CCN(S(=O)(=O)c3ccc4c(c3)OC(F)(F)O4)CC2)c(C)c1
InChIInChI=1S/C26H27F2N3O6S2/c1-17-14-18(2)25(19(3)15-17)39(34,35)31(24-6-4-5-11-29-24)20-9-12-30(13-10-20)38(32,33)21-7-8-22-23(16-21)37-26(27,28)36-22/h4-8,11,14-16,20H,9-10,12-13H2,1-3H3
InChIKeyKBHNOAIOOVTJIV-UHFFFAOYSA-N
MW579.65 g/mol
LogP4.38
Rot. Bonds6

About N-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]piperidin-4-yl]-2,4,6-trimethyl-N-pyridin-2-ylbenzenesulfonamide

N-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]piperidin-4-yl]-2,4,6-trimethyl-N-pyridin-2-ylbenzenesulfonamide (PubChem CID 86273834) has the molecular formula C26H27F2N3O6S2 and a molecular weight of 579.65 g/mol. Its IUPAC name is N-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]piperidin-4-yl]-2,4,6-trimethyl-N-pyridin-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]piperidin-4-yl]-2,4,6-trimethyl-N-pyridin-2-ylbenzenesulfonamide
PubChem CID86273834
Molecular FormulaC26H27F2N3O6S2
Molecular Weight579.65 g/mol
Exact Mass579.13
IUPAC NameN-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]piperidin-4-yl]-2,4,6-trimethyl-N-pyridin-2-ylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N(c2ccccn2)C2CCN(S(=O)(=O)c3ccc4c(c3)OC(F)(F)O4)CC2)c(C)c1
InChIInChI=1S/C26H27F2N3O6S2/c1-17-14-18(2)25(19(3)15-17)39(34,35)31(24-6-4-5-11-29-24)20-9-12-30(13-10-20)38(32,33)21-7-8-22-23(16-21)37-26(27,28)36-22/h4-8,11,14-16,20H,9-10,12-13H2,1-3H3
InChIKeyKBHNOAIOOVTJIV-UHFFFAOYSA-N
XLogP4.38
TPSA106.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.65
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]-1,2,5-thiadiazepane 1,1-dioxide
CID 155959445
N-cyclopropyl-3,5-dimethyl-N-pyridin-2-yl-1,2-oxazole-4-sulfonamide
CID 110723188
N-(pyridin-2-ylmethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 27554188
3-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]piperidin-4-yl]-2-(2,4-difluorophenyl)-5-methylimidazo[4,5-b]pyridine
CID 86272170
N-cyclopropyl-4-methoxy-2-methyl-N-pyridin-2-ylbenzenesulfonamide
CID 110723157
1-(4-fluoro-3-methylphenyl)sulfonyl-N,N-dimethylpiperidin-4-amine
CID 110868573
N-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-N-(6-methyl-2-pyridinyl)benzenesulfonamide
CID 86273835
1-[(2-chloro-3-pyridinyl)sulfonyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-4-carboxamide
CID 34312301
1-(3-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 113004473
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-pyridin-2-ylpiperazine
CID 55346773
2-chloro-N-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-N-(6-methyl-2-pyridinyl)benzenesulfonamide
CID 86274074
5-chloro-N-cyclopropyl-N-pyridin-2-ylthiophene-2-sulfonamide
CID 110723168

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]piperidin-4-yl]-2,4,6-trimethyl-N-pyridin-2-ylbenzenesulfonamide?
The IUPAC name of N-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]piperidin-4-yl]-2,4,6-trimethyl-N-pyridin-2-ylbenzenesulfonamide (CID 86273834) is N-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]piperidin-4-yl]-2,4,6-trimethyl-N-pyridin-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]piperidin-4-yl]-2,4,6-trimethyl-N-pyridin-2-ylbenzenesulfonamide?
The canonical SMILES for N-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]piperidin-4-yl]-2,4,6-trimethyl-N-pyridin-2-ylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)N(c2ccccn2)C2CCN(S(=O)(=O)c3ccc4c(c3)OC(F)(F)O4)CC2)c(C)c1.
What is the InChIKey of N-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]piperidin-4-yl]-2,4,6-trimethyl-N-pyridin-2-ylbenzenesulfonamide?
The InChIKey is KBHNOAIOOVTJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N3O6S2/c1-17-14-18(2)25(19(3)15-17)39(34,35)31(24-6-4-5-11-29-24)20-9-12-30(13-10-20)38(32,33)21-7-8-22-23(16-21)37-26(27,28)36-22/h4-8,11,14-16,20H,9-10,12-13H2,1-3H3.
What are the key properties of N-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]piperidin-4-yl]-2,4,6-trimethyl-N-pyridin-2-ylbenzenesulfonamide?
N-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]piperidin-4-yl]-2,4,6-trimethyl-N-pyridin-2-ylbenzenesulfonamide has a molecular weight of 579.65 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]piperidin-4-yl]-2,4,6-trimethyl-N-pyridin-2-ylbenzenesulfonamide is sourced from PubChem (CID 86273834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).