1-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-ethylurea

C16H25N3O3S — CID 40952612

IUPAC1-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(S(=O)(=O)N2[C@H](C)CCC[C@H]2C)cc1
InChIInChI=1S/C16H25N3O3S/c1-4-17-16(20)18-14-8-10-15(11-9-14)23(21,22)19-12(2)6-5-7-13(19)3/h8-13H,4-7H2,1-3H3,(H2,17,18,20)/t12-,13-/m1/s1
InChIKeyDBZSHSBKGZTFOE-CHWSQXEVSA-N
MW339.46 g/mol
LogP2.78
Rot. Bonds4

About 1-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-ethylurea

1-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-ethylurea (PubChem CID 40952612) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is 1-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-ethylurea.

Molecular Properties

Compound Name1-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-ethylurea
PubChem CID40952612
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC Name1-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(S(=O)(=O)N2[C@H](C)CCC[C@H]2C)cc1
InChIInChI=1S/C16H25N3O3S/c1-4-17-16(20)18-14-8-10-15(11-9-14)23(21,22)19-12(2)6-5-7-13(19)3/h8-13H,4-7H2,1-3H3,(H2,17,18,20)/t12-,13-/m1/s1
InChIKeyDBZSHSBKGZTFOE-CHWSQXEVSA-N
XLogP2.78
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 2836734
N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide
CID 166406251
N-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]ethanesulfonamide
CID 27519574
2-(azepan-1-yl)-N-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 51687104
N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 24603455
1-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(4-methylphenyl)thiourea
CID 27525391
1-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(4-methylphenyl)thiourea
CID 27525392
N-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-4-(4-fluorophenyl)-4-oxobutanamide
CID 26712109
1-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 124716332
ethyl 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 1460101
1-(benzenesulfonyl)-2,6-dimethylpiperidine
CID 3127957
(2R,6S)-1-(benzenesulfonyl)-2,6-dimethylpiperidine
CID 726586

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-ethylurea?
The IUPAC name of 1-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-ethylurea (CID 40952612) is 1-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-ethylurea.
What is the SMILES notation for 1-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-ethylurea?
The canonical SMILES for 1-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-ethylurea is CCNC(=O)Nc1ccc(S(=O)(=O)N2[C@H](C)CCC[C@H]2C)cc1.
What is the InChIKey of 1-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-ethylurea?
The InChIKey is DBZSHSBKGZTFOE-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-4-17-16(20)18-14-8-10-15(11-9-14)23(21,22)19-12(2)6-5-7-13(19)3/h8-13H,4-7H2,1-3H3,(H2,17,18,20)/t12-,13-/m1/s1.
What are the key properties of 1-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-ethylurea?
1-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-ethylurea has a molecular weight of 339.46 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-ethylurea is sourced from PubChem (CID 40952612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).