1-(1-phenylethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea

C21H27N3O3S — CID 42928204

IUPAC1-(1-phenylethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea
SMILESCC(NC(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C21H27N3O3S/c1-17(19-8-4-2-5-9-19)23-21(25)22-16-18-10-12-20(13-11-18)28(26,27)24-14-6-3-7-15-24/h2,4-5,8-13,17H,3,6-7,14-16H2,1H3,(H2,22,23,25)
InChIKeyMWPOFAWTWBSWNK-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.42
Rot. Bonds6

About 1-(1-phenylethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea

1-(1-phenylethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea (PubChem CID 42928204) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 1-(1-phenylethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea.

Molecular Properties

Compound Name1-(1-phenylethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea
PubChem CID42928204
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name1-(1-phenylethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea
SMILESCC(NC(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C21H27N3O3S/c1-17(19-8-4-2-5-9-19)23-21(25)22-16-18-10-12-20(13-11-18)28(26,27)24-14-6-3-7-15-24/h2,4-5,8-13,17H,3,6-7,14-16H2,1H3,(H2,22,23,25)
InChIKeyMWPOFAWTWBSWNK-UHFFFAOYSA-N
XLogP3.42
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(4-chlorophenyl)ethyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea
CID 42928242
N-(1-phenylethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 17468734
2-amino-2-phenyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 119272019
N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-N'-propan-2-yloxamide
CID 17248838
N-[(1S)-1-phenylethyl]-2-(4-pyrrolidin-1-ylsulfonylanilino)acetamide
CID 9083684
1-[1-(4-bromophenyl)propyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea
CID 42928340
1-[(4-morpholin-4-ylsulfonylphenyl)methyl]-3-[1-(3-propan-2-yloxyphenyl)ethyl]urea
CID 55741388
1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-thiophen-2-ylpropyl)urea
CID 55931237
1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-[(3-propan-2-yloxyphenyl)methyl]urea
CID 55909982
[2-oxo-2-(1-phenylethylamino)ethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 4265930
(2R)-2-amino-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide
CID 119296233
1-(benzenesulfonyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide
CID 28561875

Frequently Asked Questions

What is the IUPAC name of 1-(1-phenylethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea?
The IUPAC name of 1-(1-phenylethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea (CID 42928204) is 1-(1-phenylethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea.
What is the SMILES notation for 1-(1-phenylethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea?
The canonical SMILES for 1-(1-phenylethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea is CC(NC(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1.
What is the InChIKey of 1-(1-phenylethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea?
The InChIKey is MWPOFAWTWBSWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-17(19-8-4-2-5-9-19)23-21(25)22-16-18-10-12-20(13-11-18)28(26,27)24-14-6-3-7-15-24/h2,4-5,8-13,17H,3,6-7,14-16H2,1H3,(H2,22,23,25).
What are the key properties of 1-(1-phenylethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea?
1-(1-phenylethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea has a molecular weight of 401.53 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea is sourced from PubChem (CID 42928204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).