butyl N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamate

C17H22N4O4S — CID 659982

IUPACbutyl N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamate
SMILESCCCCOC(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C17H22N4O4S/c1-4-5-10-25-17(22)20-14-6-8-15(9-7-14)26(23,24)21-16-18-12(2)11-13(3)19-16/h6-9,11H,4-5,10H2,1-3H3,(H,20,22)(H,18,19,21)
InChIKeyBYJRJNSXUPWIBM-UHFFFAOYSA-N
MW378.45 g/mol
LogP3.24
Rot. Bonds7

About butyl N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamate

butyl N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamate (PubChem CID 659982) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is butyl N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamate.

Molecular Properties

Compound Namebutyl N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamate
PubChem CID659982
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Namebutyl N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamate
SMILESCCCCOC(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C17H22N4O4S/c1-4-5-10-25-17(22)20-14-6-8-15(9-7-14)26(23,24)21-16-18-12(2)11-13(3)19-16/h6-9,11H,4-5,10H2,1-3H3,(H,20,22)(H,18,19,21)
InChIKeyBYJRJNSXUPWIBM-UHFFFAOYSA-N
XLogP3.24
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 butyl N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamate?
The IUPAC name of butyl N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamate (CID 659982) is butyl N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamate.
What is the SMILES notation for butyl N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamate?
The canonical SMILES for butyl N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamate is CCCCOC(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1.
What is the InChIKey of butyl N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamate?
The InChIKey is BYJRJNSXUPWIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-4-5-10-25-17(22)20-14-6-8-15(9-7-14)26(23,24)21-16-18-12(2)11-13(3)19-16/h6-9,11H,4-5,10H2,1-3H3,(H,20,22)(H,18,19,21).
What are the key properties of butyl N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamate?
butyl N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamate has a molecular weight of 378.45 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamate is sourced from PubChem (CID 659982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).