N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide

C26H31N3O6S — CID 3378356

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCC3C(=O)Nc3ccc4c(c3)OCCO4)CC2)cc1
InChIInChI=1S/C26H31N3O6S/c1-18-4-7-21(8-5-18)36(32,33)28-13-10-19(11-14-28)26(31)29-12-2-3-22(29)25(30)27-20-6-9-23-24(17-20)35-16-15-34-23/h4-9,17,19,22H,2-3,10-16H2,1H3,(H,27,30)
InChIKeyOGXXADDKZQTBPV-UHFFFAOYSA-N
MW513.62 g/mol
LogP2.80
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 3378356) has the molecular formula C26H31N3O6S and a molecular weight of 513.62 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide
PubChem CID3378356
Molecular FormulaC26H31N3O6S
Molecular Weight513.62 g/mol
Exact Mass513.19
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCC3C(=O)Nc3ccc4c(c3)OCCO4)CC2)cc1
InChIInChI=1S/C26H31N3O6S/c1-18-4-7-21(8-5-18)36(32,33)28-13-10-19(11-14-28)26(31)29-12-2-3-22(29)25(30)27-20-6-9-23-24(17-20)35-16-15-34-23/h4-9,17,19,22H,2-3,10-16H2,1H3,(H,27,30)
InChIKeyOGXXADDKZQTBPV-UHFFFAOYSA-N
XLogP2.80
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-dimethylphenyl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide
CID 3619605
(2R)-N-(4-fluorophenyl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide
CID 92508644
N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 4295312
(2S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 8700873
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 1075592
(3S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1078447
N-(1,3-benzodioxol-5-yl)-1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxamide
CID 41411500
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide
CID 1432051
1-(benzenesulfonyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-4-carboxamide
CID 42125952
methyl 2-[[1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carbonyl]amino]benzoate
CID 3601748
(2R)-1-(4-chlorophenyl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-2-carboxamide
CID 92887723
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 24792295

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide (CID 3378356) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCC3C(=O)Nc3ccc4c(c3)OCCO4)CC2)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is OGXXADDKZQTBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O6S/c1-18-4-7-21(8-5-18)36(32,33)28-13-10-19(11-14-28)26(31)29-12-2-3-22(29)25(30)27-20-6-9-23-24(17-20)35-16-15-34-23/h4-9,17,19,22H,2-3,10-16H2,1H3,(H,27,30).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 513.62 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 3378356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).