1-[4-(butylsulfamoyl)phenyl]-3-(pyridin-3-ylmethyl)urea

C17H22N4O3S — CID 66610702

IUPAC1-[4-(butylsulfamoyl)phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCCCCNS(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1
InChIInChI=1S/C17H22N4O3S/c1-2-3-11-20-25(23,24)16-8-6-15(7-9-16)21-17(22)19-13-14-5-4-10-18-12-14/h4-10,12,20H,2-3,11,13H2,1H3,(H2,19,21,22)
InChIKeyFEKTXEAAYPWTKE-UHFFFAOYSA-N
MW362.46 g/mol
LogP2.48
Rot. Bonds8

About 1-[4-(butylsulfamoyl)phenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-(butylsulfamoyl)phenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 66610702) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is 1-[4-(butylsulfamoyl)phenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-(butylsulfamoyl)phenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID66610702
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name1-[4-(butylsulfamoyl)phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCCCCNS(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1
InChIInChI=1S/C17H22N4O3S/c1-2-3-11-20-25(23,24)16-8-6-15(7-9-16)21-17(22)19-13-14-5-4-10-18-12-14/h4-10,12,20H,2-3,11,13H2,1H3,(H2,19,21,22)
InChIKeyFEKTXEAAYPWTKE-UHFFFAOYSA-N
XLogP2.48
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(butylsulfamoyl)phenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-(butylsulfamoyl)phenyl]-3-(pyridin-3-ylmethyl)urea (CID 66610702) is 1-[4-(butylsulfamoyl)phenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-(butylsulfamoyl)phenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-(butylsulfamoyl)phenyl]-3-(pyridin-3-ylmethyl)urea is CCCCNS(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1.
What is the InChIKey of 1-[4-(butylsulfamoyl)phenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is FEKTXEAAYPWTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-2-3-11-20-25(23,24)16-8-6-15(7-9-16)21-17(22)19-13-14-5-4-10-18-12-14/h4-10,12,20H,2-3,11,13H2,1H3,(H2,19,21,22).
What are the key properties of 1-[4-(butylsulfamoyl)phenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-(butylsulfamoyl)phenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 362.46 g/mol, XLogP of 2.48, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(butylsulfamoyl)phenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 66610702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).