N-(1,3-benzodioxol-5-yl)-1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxamide

C25H29N3O6S — CID 41411500

IUPACN-(1,3-benzodioxol-5-yl)-1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C25H29N3O6S/c1-17-4-7-20(8-5-17)35(31,32)28-12-2-3-21(28)25(30)27-13-10-18(11-14-27)24(29)26-19-6-9-22-23(15-19)34-16-33-22/h4-9,15,18,21H,2-3,10-14,16H2,1H3,(H,26,29)/t21-/m0/s1
InChIKeyHFMMHZQHGKTIGL-NRFANRHFSA-N
MW499.59 g/mol
LogP2.75
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxamide

N-(1,3-benzodioxol-5-yl)-1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxamide (PubChem CID 41411500) has the molecular formula C25H29N3O6S and a molecular weight of 499.59 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxamide
PubChem CID41411500
Molecular FormulaC25H29N3O6S
Molecular Weight499.59 g/mol
Exact Mass499.18
IUPAC NameN-(1,3-benzodioxol-5-yl)-1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C25H29N3O6S/c1-17-4-7-20(8-5-17)35(31,32)28-12-2-3-21(28)25(30)27-13-10-18(11-14-27)24(29)26-19-6-9-22-23(15-19)34-16-33-22/h4-9,15,18,21H,2-3,10-14,16H2,1H3,(H,26,29)/t21-/m0/s1
InChIKeyHFMMHZQHGKTIGL-NRFANRHFSA-N
XLogP2.75
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(1,3-benzodioxol-5-yl)-1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxamide with MolForge

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Related Compounds

(2S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 8700873
(3S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1078447
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2999511
(2S)-1-(benzenesulfonyl)-N-(1,3-benzodioxol-5-yl)piperidine-2-carboxamide
CID 8018672
[1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 55941516
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide
CID 3378356
(2R)-N-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 1084740
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(4-methylphenyl)acetyl]piperidine-4-carboxamide
CID 113008337
1,3-benzodioxol-5-yl (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 8766067
(2R)-1-(4-chlorophenyl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-2-carboxamide
CID 92887723
N-(1,3-benzodioxol-5-yl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 17224462
N-(1,3-benzodioxol-5-yl)-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26539576

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxamide (CID 41411500) is N-(1,3-benzodioxol-5-yl)-1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxamide is Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxamide?
The InChIKey is HFMMHZQHGKTIGL-NRFANRHFSA-N. The full InChI is InChI=1S/C25H29N3O6S/c1-17-4-7-20(8-5-17)35(31,32)28-12-2-3-21(28)25(30)27-13-10-18(11-14-27)24(29)26-19-6-9-22-23(15-19)34-16-33-22/h4-9,15,18,21H,2-3,10-14,16H2,1H3,(H,26,29)/t21-/m0/s1.
What are the key properties of N-(1,3-benzodioxol-5-yl)-1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxamide has a molecular weight of 499.59 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 41411500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).