4-amino-N-(5-butoxypyrimidin-2-yl)benzenesulfonamide

C14H18N4O3S — CID 39354313

IUPAC4-amino-N-(5-butoxypyrimidin-2-yl)benzenesulfonamide
SMILESCCCCOc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1
InChIInChI=1S/C14H18N4O3S/c1-2-3-8-21-12-9-16-14(17-10-12)18-22(19,20)13-6-4-11(15)5-7-13/h4-7,9-10H,2-3,8,15H2,1H3,(H,16,17,18)
InChIKeyGSFQJPLGVOTORF-UHFFFAOYSA-N
MW322.39 g/mol
LogP2.04
Rot. Bonds7

About 4-amino-N-(5-butoxypyrimidin-2-yl)benzenesulfonamide

4-amino-N-(5-butoxypyrimidin-2-yl)benzenesulfonamide (PubChem CID 39354313) has the molecular formula C14H18N4O3S and a molecular weight of 322.39 g/mol. Its IUPAC name is 4-amino-N-(5-butoxypyrimidin-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-(5-butoxypyrimidin-2-yl)benzenesulfonamide
PubChem CID39354313
Molecular FormulaC14H18N4O3S
Molecular Weight322.39 g/mol
Exact Mass322.11
IUPAC Name4-amino-N-(5-butoxypyrimidin-2-yl)benzenesulfonamide
SMILESCCCCOc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1
InChIInChI=1S/C14H18N4O3S/c1-2-3-8-21-12-9-16-14(17-10-12)18-22(19,20)13-6-4-11(15)5-7-13/h4-7,9-10H,2-3,8,15H2,1H3,(H,16,17,18)
InChIKeyGSFQJPLGVOTORF-UHFFFAOYSA-N
XLogP2.04
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(5-butoxypyrimidin-2-yl)benzenesulfonamide?
The IUPAC name of 4-amino-N-(5-butoxypyrimidin-2-yl)benzenesulfonamide (CID 39354313) is 4-amino-N-(5-butoxypyrimidin-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-amino-N-(5-butoxypyrimidin-2-yl)benzenesulfonamide?
The canonical SMILES for 4-amino-N-(5-butoxypyrimidin-2-yl)benzenesulfonamide is CCCCOc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1.
What is the InChIKey of 4-amino-N-(5-butoxypyrimidin-2-yl)benzenesulfonamide?
The InChIKey is GSFQJPLGVOTORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3S/c1-2-3-8-21-12-9-16-14(17-10-12)18-22(19,20)13-6-4-11(15)5-7-13/h4-7,9-10H,2-3,8,15H2,1H3,(H,16,17,18).
What are the key properties of 4-amino-N-(5-butoxypyrimidin-2-yl)benzenesulfonamide?
4-amino-N-(5-butoxypyrimidin-2-yl)benzenesulfonamide has a molecular weight of 322.39 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(5-butoxypyrimidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 39354313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).