1-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea

C17H27N3O5S — CID 51945406

IUPAC1-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea
SMILESCCOc1ccc(NC(=O)N[C@@H](C)CO)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C17H27N3O5S/c1-3-25-15-8-7-14(19-17(22)18-13(2)12-21)11-16(15)26(23,24)20-9-5-4-6-10-20/h7-8,11,13,21H,3-6,9-10,12H2,1-2H3,(H2,18,19,22)/t13-/m0/s1
InChIKeyPOCHWCMCTKZPDU-ZDUSSCGKSA-N
MW385.49 g/mol
LogP1.76
Rot. Bonds7

About 1-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea

1-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea (PubChem CID 51945406) has the molecular formula C17H27N3O5S and a molecular weight of 385.49 g/mol. Its IUPAC name is 1-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea.

Molecular Properties

Compound Name1-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea
PubChem CID51945406
Molecular FormulaC17H27N3O5S
Molecular Weight385.49 g/mol
Exact Mass385.17
IUPAC Name1-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea
SMILESCCOc1ccc(NC(=O)N[C@@H](C)CO)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C17H27N3O5S/c1-3-25-15-8-7-14(19-17(22)18-13(2)12-21)11-16(15)26(23,24)20-9-5-4-6-10-20/h7-8,11,13,21H,3-6,9-10,12H2,1-2H3,(H2,18,19,22)/t13-/m0/s1
InChIKeyPOCHWCMCTKZPDU-ZDUSSCGKSA-N
XLogP1.76
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)propanamide
CID 119270843
4-amino-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)pentanamide
CID 120559201
2-amino-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-methylpentanamide;hydrochloride
CID 119688751
(2S)-2-amino-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-4-methylpentanamide;hydrochloride
CID 119687734
N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-methyl-2-(3-methylbutanoylamino)butanamide
CID 55874596
2-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 9006776
N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-4-ethylbenzamide
CID 26795599
N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide;hydrochloride
CID 119270305
2-amino-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-methylpentanamide
CID 119687733
N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-phenylbenzamide
CID 31527170
N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-fluorobenzamide
CID 7589957
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)propanamide
CID 26851836

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea?
The IUPAC name of 1-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea (CID 51945406) is 1-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea.
What is the SMILES notation for 1-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea?
The canonical SMILES for 1-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea is CCOc1ccc(NC(=O)N[C@@H](C)CO)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of 1-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea?
The InChIKey is POCHWCMCTKZPDU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H27N3O5S/c1-3-25-15-8-7-14(19-17(22)18-13(2)12-21)11-16(15)26(23,24)20-9-5-4-6-10-20/h7-8,11,13,21H,3-6,9-10,12H2,1-2H3,(H2,18,19,22)/t13-/m0/s1.
What are the key properties of 1-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea?
1-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea has a molecular weight of 385.49 g/mol, XLogP of 1.76, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea is sourced from PubChem (CID 51945406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).