4-[(4-butylsulfanyl-5-cyanopyrimidin-2-yl)amino]-N-(3-methoxypropyl)benzenesulfonamide

C19H25N5O3S2 — CID 10224960

IUPAC4-[(4-butylsulfanyl-5-cyanopyrimidin-2-yl)amino]-N-(3-methoxypropyl)benzenesulfonamide
SMILESCCCCSc1nc(Nc2ccc(S(=O)(=O)NCCCOC)cc2)ncc1C#N
InChIInChI=1S/C19H25N5O3S2/c1-3-4-12-28-18-15(13-20)14-21-19(24-18)23-16-6-8-17(9-7-16)29(25,26)22-10-5-11-27-2/h6-9,14,22H,3-5,10-12H2,1-2H3,(H,21,23,24)
InChIKeyPSUVSZVDVHVKOU-UHFFFAOYSA-N
MW435.58 g/mol
LogP3.30
Rot. Bonds12

About 4-[(4-butylsulfanyl-5-cyanopyrimidin-2-yl)amino]-N-(3-methoxypropyl)benzenesulfonamide

4-[(4-butylsulfanyl-5-cyanopyrimidin-2-yl)amino]-N-(3-methoxypropyl)benzenesulfonamide (PubChem CID 10224960) has the molecular formula C19H25N5O3S2 and a molecular weight of 435.58 g/mol. Its IUPAC name is 4-[(4-butylsulfanyl-5-cyanopyrimidin-2-yl)amino]-N-(3-methoxypropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(4-butylsulfanyl-5-cyanopyrimidin-2-yl)amino]-N-(3-methoxypropyl)benzenesulfonamide
PubChem CID10224960
Molecular FormulaC19H25N5O3S2
Molecular Weight435.58 g/mol
Exact Mass435.14
IUPAC Name4-[(4-butylsulfanyl-5-cyanopyrimidin-2-yl)amino]-N-(3-methoxypropyl)benzenesulfonamide
SMILESCCCCSc1nc(Nc2ccc(S(=O)(=O)NCCCOC)cc2)ncc1C#N
InChIInChI=1S/C19H25N5O3S2/c1-3-4-12-28-18-15(13-20)14-21-19(24-18)23-16-6-8-17(9-7-16)29(25,26)22-10-5-11-27-2/h6-9,14,22H,3-5,10-12H2,1-2H3,(H,21,23,24)
InChIKeyPSUVSZVDVHVKOU-UHFFFAOYSA-N
XLogP3.30
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.58
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[(4-butylsulfanyl-5-cyanopyrimidin-2-yl)amino]-N-(3-methoxypropyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4-butylsulfanyl-5-cyanopyrimidin-2-yl)amino]-N-(3-methoxypropyl)benzenesulfonamide?
The IUPAC name of 4-[(4-butylsulfanyl-5-cyanopyrimidin-2-yl)amino]-N-(3-methoxypropyl)benzenesulfonamide (CID 10224960) is 4-[(4-butylsulfanyl-5-cyanopyrimidin-2-yl)amino]-N-(3-methoxypropyl)benzenesulfonamide.
What is the SMILES notation for 4-[(4-butylsulfanyl-5-cyanopyrimidin-2-yl)amino]-N-(3-methoxypropyl)benzenesulfonamide?
The canonical SMILES for 4-[(4-butylsulfanyl-5-cyanopyrimidin-2-yl)amino]-N-(3-methoxypropyl)benzenesulfonamide is CCCCSc1nc(Nc2ccc(S(=O)(=O)NCCCOC)cc2)ncc1C#N.
What is the InChIKey of 4-[(4-butylsulfanyl-5-cyanopyrimidin-2-yl)amino]-N-(3-methoxypropyl)benzenesulfonamide?
The InChIKey is PSUVSZVDVHVKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3S2/c1-3-4-12-28-18-15(13-20)14-21-19(24-18)23-16-6-8-17(9-7-16)29(25,26)22-10-5-11-27-2/h6-9,14,22H,3-5,10-12H2,1-2H3,(H,21,23,24).
What are the key properties of 4-[(4-butylsulfanyl-5-cyanopyrimidin-2-yl)amino]-N-(3-methoxypropyl)benzenesulfonamide?
4-[(4-butylsulfanyl-5-cyanopyrimidin-2-yl)amino]-N-(3-methoxypropyl)benzenesulfonamide has a molecular weight of 435.58 g/mol, XLogP of 3.30, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-butylsulfanyl-5-cyanopyrimidin-2-yl)amino]-N-(3-methoxypropyl)benzenesulfonamide is sourced from PubChem (CID 10224960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).