3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[2-(2-ethylanilino)-2-oxoethyl]-4-methoxybenzamide

C25H33N3O5S — CID 26905197

IUPAC3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[2-(2-ethylanilino)-2-oxoethyl]-4-methoxybenzamide
SMILESCCc1ccccc1NC(=O)CNC(=O)c1ccc(OC)c(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)c1
InChIInChI=1S/C25H33N3O5S/c1-5-19-8-6-7-9-21(19)27-24(29)14-26-25(30)20-10-11-22(33-4)23(13-20)34(31,32)28-15-17(2)12-18(3)16-28/h6-11,13,17-18H,5,12,14-16H2,1-4H3,(H,26,30)(H,27,29)/t17-,18-/m0/s1
InChIKeyGHHFKXUOXBFTTK-ROUUACIJSA-N
MW487.62 g/mol
LogP3.29
Rot. Bonds8

About 3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[2-(2-ethylanilino)-2-oxoethyl]-4-methoxybenzamide

3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[2-(2-ethylanilino)-2-oxoethyl]-4-methoxybenzamide (PubChem CID 26905197) has the molecular formula C25H33N3O5S and a molecular weight of 487.62 g/mol. Its IUPAC name is 3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[2-(2-ethylanilino)-2-oxoethyl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[2-(2-ethylanilino)-2-oxoethyl]-4-methoxybenzamide
PubChem CID26905197
Molecular FormulaC25H33N3O5S
Molecular Weight487.62 g/mol
Exact Mass487.21
IUPAC Name3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[2-(2-ethylanilino)-2-oxoethyl]-4-methoxybenzamide
SMILESCCc1ccccc1NC(=O)CNC(=O)c1ccc(OC)c(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)c1
InChIInChI=1S/C25H33N3O5S/c1-5-19-8-6-7-9-21(19)27-24(29)14-26-25(30)20-10-11-22(33-4)23(13-20)34(31,32)28-15-17(2)12-18(3)16-28/h6-11,13,17-18H,5,12,14-16H2,1-4H3,(H,26,30)(H,27,29)/t17-,18-/m0/s1
InChIKeyGHHFKXUOXBFTTK-ROUUACIJSA-N
XLogP3.29
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-ethyl-6-methylphenyl)-4-methoxybenzamide
CID 26086684
N-[2-(dimethylamino)-2-oxoethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzamide
CID 55408650
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxy-N-prop-2-enylbenzamide
CID 51157554
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-ethoxy-4-methoxybenzamide
CID 51279171
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxy-N'-(3-methylbutanoyl)benzohydrazide
CID 46423752
N-[(2,4-dimethoxyphenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzamide
CID 46590391
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(5-fluoro-2-methylphenyl)-4-methoxybenzamide
CID 46520248
3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[2-(2-ethylanilino)-2-oxoethyl]benzamide
CID 26905232
N-(2,5-dichlorophenyl)-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-methoxybenzamide
CID 26086200
3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[[(1R,3R)-3-hydroxycyclohexyl]methyl]-4-methoxybenzamide
CID 100853032
N-(2-ethylphenyl)-4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 8839347
N-[2-(2-ethylanilino)-2-oxoethyl]-4-methoxy-3-nitrobenzamide
CID 27762262

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[2-(2-ethylanilino)-2-oxoethyl]-4-methoxybenzamide?
The IUPAC name of 3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[2-(2-ethylanilino)-2-oxoethyl]-4-methoxybenzamide (CID 26905197) is 3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[2-(2-ethylanilino)-2-oxoethyl]-4-methoxybenzamide.
What is the SMILES notation for 3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[2-(2-ethylanilino)-2-oxoethyl]-4-methoxybenzamide?
The canonical SMILES for 3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[2-(2-ethylanilino)-2-oxoethyl]-4-methoxybenzamide is CCc1ccccc1NC(=O)CNC(=O)c1ccc(OC)c(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)c1.
What is the InChIKey of 3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[2-(2-ethylanilino)-2-oxoethyl]-4-methoxybenzamide?
The InChIKey is GHHFKXUOXBFTTK-ROUUACIJSA-N. The full InChI is InChI=1S/C25H33N3O5S/c1-5-19-8-6-7-9-21(19)27-24(29)14-26-25(30)20-10-11-22(33-4)23(13-20)34(31,32)28-15-17(2)12-18(3)16-28/h6-11,13,17-18H,5,12,14-16H2,1-4H3,(H,26,30)(H,27,29)/t17-,18-/m0/s1.
What are the key properties of 3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[2-(2-ethylanilino)-2-oxoethyl]-4-methoxybenzamide?
3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[2-(2-ethylanilino)-2-oxoethyl]-4-methoxybenzamide has a molecular weight of 487.62 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[2-(2-ethylanilino)-2-oxoethyl]-4-methoxybenzamide is sourced from PubChem (CID 26905197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).