1-(2-methylphenyl)-3-[[1-(4-morpholin-4-ylsulfonylphenyl)piperidin-4-yl]methyl]urea

C24H32N4O4S — CID 3232217

IUPAC1-(2-methylphenyl)-3-[[1-(4-morpholin-4-ylsulfonylphenyl)piperidin-4-yl]methyl]urea
SMILESCc1ccccc1NC(=O)NCC1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1
InChIInChI=1S/C24H32N4O4S/c1-19-4-2-3-5-23(19)26-24(29)25-18-20-10-12-27(13-11-20)21-6-8-22(9-7-21)33(30,31)28-14-16-32-17-15-28/h2-9,20H,10-18H2,1H3,(H2,25,26,29)
InChIKeyNSTWEYFATCCURH-UHFFFAOYSA-N
MW472.61 g/mol
LogP3.05
Rot. Bonds6

About 1-(2-methylphenyl)-3-[[1-(4-morpholin-4-ylsulfonylphenyl)piperidin-4-yl]methyl]urea

1-(2-methylphenyl)-3-[[1-(4-morpholin-4-ylsulfonylphenyl)piperidin-4-yl]methyl]urea (PubChem CID 3232217) has the molecular formula C24H32N4O4S and a molecular weight of 472.61 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-[[1-(4-morpholin-4-ylsulfonylphenyl)piperidin-4-yl]methyl]urea.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-[[1-(4-morpholin-4-ylsulfonylphenyl)piperidin-4-yl]methyl]urea
PubChem CID3232217
Molecular FormulaC24H32N4O4S
Molecular Weight472.61 g/mol
Exact Mass472.21
IUPAC Name1-(2-methylphenyl)-3-[[1-(4-morpholin-4-ylsulfonylphenyl)piperidin-4-yl]methyl]urea
SMILESCc1ccccc1NC(=O)NCC1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1
InChIInChI=1S/C24H32N4O4S/c1-19-4-2-3-5-23(19)26-24(29)25-18-20-10-12-27(13-11-20)21-6-8-22(9-7-21)33(30,31)28-14-16-32-17-15-28/h2-9,20H,10-18H2,1H3,(H2,25,26,29)
InChIKeyNSTWEYFATCCURH-UHFFFAOYSA-N
XLogP3.05
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-[[1-(4-morpholin-4-ylsulfonylphenyl)piperidin-4-yl]methyl]urea?
The IUPAC name of 1-(2-methylphenyl)-3-[[1-(4-morpholin-4-ylsulfonylphenyl)piperidin-4-yl]methyl]urea (CID 3232217) is 1-(2-methylphenyl)-3-[[1-(4-morpholin-4-ylsulfonylphenyl)piperidin-4-yl]methyl]urea.
What is the SMILES notation for 1-(2-methylphenyl)-3-[[1-(4-morpholin-4-ylsulfonylphenyl)piperidin-4-yl]methyl]urea?
The canonical SMILES for 1-(2-methylphenyl)-3-[[1-(4-morpholin-4-ylsulfonylphenyl)piperidin-4-yl]methyl]urea is Cc1ccccc1NC(=O)NCC1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1.
What is the InChIKey of 1-(2-methylphenyl)-3-[[1-(4-morpholin-4-ylsulfonylphenyl)piperidin-4-yl]methyl]urea?
The InChIKey is NSTWEYFATCCURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O4S/c1-19-4-2-3-5-23(19)26-24(29)25-18-20-10-12-27(13-11-20)21-6-8-22(9-7-21)33(30,31)28-14-16-32-17-15-28/h2-9,20H,10-18H2,1H3,(H2,25,26,29).
What are the key properties of 1-(2-methylphenyl)-3-[[1-(4-morpholin-4-ylsulfonylphenyl)piperidin-4-yl]methyl]urea?
1-(2-methylphenyl)-3-[[1-(4-morpholin-4-ylsulfonylphenyl)piperidin-4-yl]methyl]urea has a molecular weight of 472.61 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-[[1-(4-morpholin-4-ylsulfonylphenyl)piperidin-4-yl]methyl]urea is sourced from PubChem (CID 3232217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).