1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide

C21H27N3O4S — CID 3162888

IUPAC1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
SMILESCCOc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3ccncc3)C2)cc1C
InChIInChI=1S/C21H27N3O4S/c1-3-28-20-7-6-19(13-16(20)2)29(26,27)24-12-4-5-18(15-24)21(25)23-14-17-8-10-22-11-9-17/h6-11,13,18H,3-5,12,14-15H2,1-2H3,(H,23,25)
InChIKeyOQRKMFLEYCAMGI-UHFFFAOYSA-N
MW417.53 g/mol
LogP2.51
Rot. Bonds7

About 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide

1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide (PubChem CID 3162888) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
PubChem CID3162888
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
SMILESCCOc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3ccncc3)C2)cc1C
InChIInChI=1S/C21H27N3O4S/c1-3-28-20-7-6-19(13-16(20)2)29(26,27)24-12-4-5-18(15-24)21(25)23-14-17-8-10-22-11-9-17/h6-11,13,18H,3-5,12,14-15H2,1-2H3,(H,23,25)
InChIKeyOQRKMFLEYCAMGI-UHFFFAOYSA-N
XLogP2.51
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethoxy-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 676047
1-(4-methoxyphenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 2981499
1-(4-methoxyphenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 2983927
4-Methoxy-3-methyl-N-(3-pyridinylmethyl)benzenesulfonamide
CID 741472
4-Ethoxy-N-pyridin-3-ylmethyl-benzenesulfonamide
CID 741474
[4-(4-Ethoxyphenyl)sulfonylpiperazin-1-yl]-pyridin-4-ylmethanone
CID 2710693
2-(4-Methoxy-3-methyl-benzenesulfonylamino)-N-pyridin-4-ylmethyl-propionamide
CID 2988175
1-(4-But-2-ynyloxy-benzenesulfonyl)-4-pyridin-3-ylmethyl-piperazine-2-carboxylic acid hydroxyamide
CID 9955127
[1-(2,3-Dihydro-1-benzofuran-5-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 62705487
N-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]pyridine-3-carboxamide
CID 130431441
3-[(4-ethoxyphenyl)sulfonylamino]-4-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 139390939
4-Ethoxy-3-isopropyl-N-pyridin-3-ylmethyl-benzenesulfonamide
CID 1094929

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide?
The IUPAC name of 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide (CID 3162888) is 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide?
The canonical SMILES for 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide is CCOc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3ccncc3)C2)cc1C.
What is the InChIKey of 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide?
The InChIKey is OQRKMFLEYCAMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-3-28-20-7-6-19(13-16(20)2)29(26,27)24-12-4-5-18(15-24)21(25)23-14-17-8-10-22-11-9-17/h6-11,13,18H,3-5,12,14-15H2,1-2H3,(H,23,25).
What are the key properties of 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide?
1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide has a molecular weight of 417.53 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 3162888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).