(3R)-1-[3-[(3,4-dimethylphenyl)sulfonylamino]benzoyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide

C26H33N3O5S — CID 92729572

IUPAC(3R)-1-[3-[(3,4-dimethylphenyl)sulfonylamino]benzoyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCC[C@@H](C(=O)NC[C@@H]4CCCO4)C3)c2)cc1C
InChIInChI=1S/C26H33N3O5S/c1-18-10-11-24(14-19(18)2)35(32,33)28-22-8-3-6-20(15-22)26(31)29-12-4-7-21(17-29)25(30)27-16-23-9-5-13-34-23/h3,6,8,10-11,14-15,21,23,28H,4-5,7,9,12-13,16-17H2,1-2H3,(H,27,30)/t21-,23+/m1/s1
InChIKeyBJASJXPWJMIBRY-GGAORHGYSA-N
MW499.63 g/mol
LogP3.25
Rot. Bonds7

About (3R)-1-[3-[(3,4-dimethylphenyl)sulfonylamino]benzoyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide

(3R)-1-[3-[(3,4-dimethylphenyl)sulfonylamino]benzoyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide (PubChem CID 92729572) has the molecular formula C26H33N3O5S and a molecular weight of 499.63 g/mol. Its IUPAC name is (3R)-1-[3-[(3,4-dimethylphenyl)sulfonylamino]benzoyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[3-[(3,4-dimethylphenyl)sulfonylamino]benzoyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide
PubChem CID92729572
Molecular FormulaC26H33N3O5S
Molecular Weight499.63 g/mol
Exact Mass499.21
IUPAC Name(3R)-1-[3-[(3,4-dimethylphenyl)sulfonylamino]benzoyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCC[C@@H](C(=O)NC[C@@H]4CCCO4)C3)c2)cc1C
InChIInChI=1S/C26H33N3O5S/c1-18-10-11-24(14-19(18)2)35(32,33)28-22-8-3-6-20(15-22)26(31)29-12-4-7-21(17-29)25(30)27-16-23-9-5-13-34-23/h3,6,8,10-11,14-15,21,23,28H,4-5,7,9,12-13,16-17H2,1-2H3,(H,27,30)/t21-,23+/m1/s1
InChIKeyBJASJXPWJMIBRY-GGAORHGYSA-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-[3-[(3,4-dimethylphenyl)sulfonylamino]benzoyl]-N-(3-methylbutyl)piperidine-4-carboxamide
CID 20973960
(3S)-N-(3-methylbutyl)-1-[3-[(2-methylphenyl)sulfonylamino]benzoyl]piperidine-3-carboxamide
CID 92729549
N-benzyl-1-[3-[(4-methylphenyl)sulfonylamino]benzoyl]piperidine-3-carboxamide
CID 50830133
(3R)-N-(2-methoxyethyl)-1-[3-[(2-methylphenyl)sulfonylamino]benzoyl]piperidine-3-carboxamide
CID 92729638
(2S)-1-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide
CID 92895046
(3S)-N-(cyclohexylmethyl)-1-[3-(methanesulfonamido)benzoyl]piperidine-3-carboxamide
CID 92729695
1-[3-[(2,4-dimethylphenyl)sulfonylamino]benzoyl]-N-prop-2-enylpiperidine-3-carboxamide
CID 46387326
(3S)-1-[3-[(2,4-dimethylphenyl)sulfonylamino]benzoyl]-N-prop-2-enylpiperidine-3-carboxamide
CID 92729647
(3S)-1-[3-[(4-propan-2-ylphenyl)sulfonylamino]benzoyl]-N-prop-2-enylpiperidine-3-carboxamide
CID 92729651
3-(azepane-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 43002594
1-(4-fluorobenzoyl)-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
CID 18154535
4-[(3,4-dimethylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 43005963

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[3-[(3,4-dimethylphenyl)sulfonylamino]benzoyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-[3-[(3,4-dimethylphenyl)sulfonylamino]benzoyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide (CID 92729572) is (3R)-1-[3-[(3,4-dimethylphenyl)sulfonylamino]benzoyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[3-[(3,4-dimethylphenyl)sulfonylamino]benzoyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[3-[(3,4-dimethylphenyl)sulfonylamino]benzoyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide is Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCC[C@@H](C(=O)NC[C@@H]4CCCO4)C3)c2)cc1C.
What is the InChIKey of (3R)-1-[3-[(3,4-dimethylphenyl)sulfonylamino]benzoyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide?
The InChIKey is BJASJXPWJMIBRY-GGAORHGYSA-N. The full InChI is InChI=1S/C26H33N3O5S/c1-18-10-11-24(14-19(18)2)35(32,33)28-22-8-3-6-20(15-22)26(31)29-12-4-7-21(17-29)25(30)27-16-23-9-5-13-34-23/h3,6,8,10-11,14-15,21,23,28H,4-5,7,9,12-13,16-17H2,1-2H3,(H,27,30)/t21-,23+/m1/s1.
What are the key properties of (3R)-1-[3-[(3,4-dimethylphenyl)sulfonylamino]benzoyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide?
(3R)-1-[3-[(3,4-dimethylphenyl)sulfonylamino]benzoyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-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 (3R)-1-[3-[(3,4-dimethylphenyl)sulfonylamino]benzoyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 92729572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).