1-butyl-3-(3-piperidin-1-ylsulfonylphenyl)urea

C16H25N3O3S — CID 134062778

IUPAC1-butyl-3-(3-piperidin-1-ylsulfonylphenyl)urea
SMILESCCCCNC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C16H25N3O3S/c1-2-3-10-17-16(20)18-14-8-7-9-15(13-14)23(21,22)19-11-5-4-6-12-19/h7-9,13H,2-6,10-12H2,1H3,(H2,17,18,20)
InChIKeyZYHRTHNAYPSRHM-UHFFFAOYSA-N
MW339.46 g/mol
LogP2.78
Rot. Bonds6

About 1-butyl-3-(3-piperidin-1-ylsulfonylphenyl)urea

1-butyl-3-(3-piperidin-1-ylsulfonylphenyl)urea (PubChem CID 134062778) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is 1-butyl-3-(3-piperidin-1-ylsulfonylphenyl)urea.

Molecular Properties

Compound Name1-butyl-3-(3-piperidin-1-ylsulfonylphenyl)urea
PubChem CID134062778
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC Name1-butyl-3-(3-piperidin-1-ylsulfonylphenyl)urea
SMILESCCCCNC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C16H25N3O3S/c1-2-3-10-17-16(20)18-14-8-7-9-15(13-14)23(21,22)19-11-5-4-6-12-19/h7-9,13H,2-6,10-12H2,1H3,(H2,17,18,20)
InChIKeyZYHRTHNAYPSRHM-UHFFFAOYSA-N
XLogP2.78
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-piperidin-1-ylsulfonylphenyl)pentanamide
CID 8883555
1-butyl-3-(3-morpholin-4-ylsulfonylphenyl)thiourea
CID 19680401
2-ethoxy-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 35728244
2-bromo-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 60651214
1-cyclohexyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)urea
CID 110314101
N-[4-oxo-4-(3-piperidin-1-ylsulfonylanilino)butyl]benzamide
CID 31009310
1-[3-(azepan-1-ylsulfonyl)phenyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea
CID 55696462
2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 18205489
5-(azepan-1-ylsulfonyl)-N-butyl-2-methylbenzamide
CID 53281850
4-amino-N-(3-piperidin-1-ylsulfonylphenyl)butanamide
CID 119262517
5-(azepan-1-ylsulfonyl)-N-butyl-2-chlorobenzamide
CID 28590824
2-bromo-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 62855752

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(3-piperidin-1-ylsulfonylphenyl)urea?
The IUPAC name of 1-butyl-3-(3-piperidin-1-ylsulfonylphenyl)urea (CID 134062778) is 1-butyl-3-(3-piperidin-1-ylsulfonylphenyl)urea.
What is the SMILES notation for 1-butyl-3-(3-piperidin-1-ylsulfonylphenyl)urea?
The canonical SMILES for 1-butyl-3-(3-piperidin-1-ylsulfonylphenyl)urea is CCCCNC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of 1-butyl-3-(3-piperidin-1-ylsulfonylphenyl)urea?
The InChIKey is ZYHRTHNAYPSRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-2-3-10-17-16(20)18-14-8-7-9-15(13-14)23(21,22)19-11-5-4-6-12-19/h7-9,13H,2-6,10-12H2,1H3,(H2,17,18,20).
What are the key properties of 1-butyl-3-(3-piperidin-1-ylsulfonylphenyl)urea?
1-butyl-3-(3-piperidin-1-ylsulfonylphenyl)urea has a molecular weight of 339.46 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3-piperidin-1-ylsulfonylphenyl)urea is sourced from PubChem (CID 134062778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).