1-(3,4-dimethylphenyl)sulfonyl-N-[2-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]piperidine-4-carboxamide

C26H33N3O5S — CID 26008321

IUPAC1-(3,4-dimethylphenyl)sulfonyl-N-[2-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]piperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)NC[C@@H]3CCCO3)CC2)cc1C
InChIInChI=1S/C26H33N3O5S/c1-18-9-10-22(16-19(18)2)35(32,33)29-13-11-20(12-14-29)25(30)28-24-8-4-3-7-23(24)26(31)27-17-21-6-5-15-34-21/h3-4,7-10,16,20-21H,5-6,11-15,17H2,1-2H3,(H,27,31)(H,28,30)/t21-/m0/s1
InChIKeyZHJQUKZEDVVIMW-NRFANRHFSA-N
MW499.63 g/mol
LogP3.25
Rot. Bonds7

About 1-(3,4-dimethylphenyl)sulfonyl-N-[2-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]piperidine-4-carboxamide

1-(3,4-dimethylphenyl)sulfonyl-N-[2-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]piperidine-4-carboxamide (PubChem CID 26008321) has the molecular formula C26H33N3O5S and a molecular weight of 499.63 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)sulfonyl-N-[2-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)sulfonyl-N-[2-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]piperidine-4-carboxamide
PubChem CID26008321
Molecular FormulaC26H33N3O5S
Molecular Weight499.63 g/mol
Exact Mass499.21
IUPAC Name1-(3,4-dimethylphenyl)sulfonyl-N-[2-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]piperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)NC[C@@H]3CCCO3)CC2)cc1C
InChIInChI=1S/C26H33N3O5S/c1-18-9-10-22(16-19(18)2)35(32,33)29-13-11-20(12-14-29)25(30)28-24-8-4-3-7-23(24)26(31)27-17-21-6-5-15-34-21/h3-4,7-10,16,20-21H,5-6,11-15,17H2,1-2H3,(H,27,31)(H,28,30)/t21-/m0/s1
InChIKeyZHJQUKZEDVVIMW-NRFANRHFSA-N
XLogP3.25
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.63
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(benzenesulfonyl)-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]piperidine-4-carboxamide
CID 133167045
1-(4-methoxyphenyl)sulfonyl-N-[2-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]piperidine-4-carboxamide
CID 100656018
N-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 56516659
N-(2-acetylphenyl)-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 26067539
5-(azepan-1-ylsulfonyl)-2-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 43882539
1-N,1-N-dimethyl-4-N-[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]piperidine-1,4-dicarboxamide
CID 94161698
1-(3,4-dimethylphenyl)sulfonyl-N-(2-hydroxyphenyl)piperidine-4-carboxamide
CID 51185436
(3S)-1-methyl-N-[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]piperidine-3-carboxamide
CID 125043020
2-methyl-5-morpholin-4-ylsulfonyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7379557
2-methyl-5-morpholin-4-ylsulfonyl-N-(oxolan-2-ylmethyl)benzamide
CID 2994738
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 42902263
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8691035

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-N-[2-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-N-[2-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]piperidine-4-carboxamide (CID 26008321) is 1-(3,4-dimethylphenyl)sulfonyl-N-[2-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(3,4-dimethylphenyl)sulfonyl-N-[2-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(3,4-dimethylphenyl)sulfonyl-N-[2-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]piperidine-4-carboxamide is Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)NC[C@@H]3CCCO3)CC2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)sulfonyl-N-[2-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]piperidine-4-carboxamide?
The InChIKey is ZHJQUKZEDVVIMW-NRFANRHFSA-N. The full InChI is InChI=1S/C26H33N3O5S/c1-18-9-10-22(16-19(18)2)35(32,33)29-13-11-20(12-14-29)25(30)28-24-8-4-3-7-23(24)26(31)27-17-21-6-5-15-34-21/h3-4,7-10,16,20-21H,5-6,11-15,17H2,1-2H3,(H,27,31)(H,28,30)/t21-/m0/s1.
What are the key properties of 1-(3,4-dimethylphenyl)sulfonyl-N-[2-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]piperidine-4-carboxamide?
1-(3,4-dimethylphenyl)sulfonyl-N-[2-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]piperidine-4-carboxamide has a molecular weight of 499.63 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)sulfonyl-N-[2-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 26008321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).