N-(3-amino-2-hydroxypropyl)-4-[[4-(butylamino)-5-cyanopyrimidin-2-yl]amino]benzenesulfonamide

C18H25N7O3S — CID 69182254

IUPACN-(3-amino-2-hydroxypropyl)-4-[[4-(butylamino)-5-cyanopyrimidin-2-yl]amino]benzenesulfonamide
SMILESCCCCNc1nc(Nc2ccc(S(=O)(=O)NCC(O)CN)cc2)ncc1C#N
InChIInChI=1S/C18H25N7O3S/c1-2-3-8-21-17-13(9-19)11-22-18(25-17)24-14-4-6-16(7-5-14)29(27,28)23-12-15(26)10-20/h4-7,11,15,23,26H,2-3,8,10,12,20H2,1H3,(H2,21,22,24,25)
InChIKeyVBUFHKXFXVZBKL-UHFFFAOYSA-N
MW419.51 g/mol
LogP0.90
Rot. Bonds11

About N-(3-amino-2-hydroxypropyl)-4-[[4-(butylamino)-5-cyanopyrimidin-2-yl]amino]benzenesulfonamide

N-(3-amino-2-hydroxypropyl)-4-[[4-(butylamino)-5-cyanopyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 69182254) has the molecular formula C18H25N7O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is N-(3-amino-2-hydroxypropyl)-4-[[4-(butylamino)-5-cyanopyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-(3-amino-2-hydroxypropyl)-4-[[4-(butylamino)-5-cyanopyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID69182254
Molecular FormulaC18H25N7O3S
Molecular Weight419.51 g/mol
Exact Mass419.17
IUPAC NameN-(3-amino-2-hydroxypropyl)-4-[[4-(butylamino)-5-cyanopyrimidin-2-yl]amino]benzenesulfonamide
SMILESCCCCNc1nc(Nc2ccc(S(=O)(=O)NCC(O)CN)cc2)ncc1C#N
InChIInChI=1S/C18H25N7O3S/c1-2-3-8-21-17-13(9-19)11-22-18(25-17)24-14-4-6-16(7-5-14)29(27,28)23-12-15(26)10-20/h4-7,11,15,23,26H,2-3,8,10,12,20H2,1H3,(H2,21,22,24,25)
InChIKeyVBUFHKXFXVZBKL-UHFFFAOYSA-N
XLogP0.90
TPSA166.05 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 50.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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 N-(3-amino-2-hydroxypropyl)-4-[[4-(butylamino)-5-cyanopyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of N-(3-amino-2-hydroxypropyl)-4-[[4-(butylamino)-5-cyanopyrimidin-2-yl]amino]benzenesulfonamide (CID 69182254) is N-(3-amino-2-hydroxypropyl)-4-[[4-(butylamino)-5-cyanopyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-(3-amino-2-hydroxypropyl)-4-[[4-(butylamino)-5-cyanopyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for N-(3-amino-2-hydroxypropyl)-4-[[4-(butylamino)-5-cyanopyrimidin-2-yl]amino]benzenesulfonamide is CCCCNc1nc(Nc2ccc(S(=O)(=O)NCC(O)CN)cc2)ncc1C#N.
What is the InChIKey of N-(3-amino-2-hydroxypropyl)-4-[[4-(butylamino)-5-cyanopyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is VBUFHKXFXVZBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O3S/c1-2-3-8-21-17-13(9-19)11-22-18(25-17)24-14-4-6-16(7-5-14)29(27,28)23-12-15(26)10-20/h4-7,11,15,23,26H,2-3,8,10,12,20H2,1H3,(H2,21,22,24,25).
What are the key properties of N-(3-amino-2-hydroxypropyl)-4-[[4-(butylamino)-5-cyanopyrimidin-2-yl]amino]benzenesulfonamide?
N-(3-amino-2-hydroxypropyl)-4-[[4-(butylamino)-5-cyanopyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 419.51 g/mol, XLogP of 0.90, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-hydroxypropyl)-4-[[4-(butylamino)-5-cyanopyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 69182254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).