N-[3-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]propyl]-4-methoxybenzenesulfonamide

C21H22N6O3S — CID 170909423

IUPACN-[3-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]propyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCNc2nccc(-n3cnc4ccccc43)n2)cc1
InChIInChI=1S/C21H22N6O3S/c1-30-16-7-9-17(10-8-16)31(28,29)25-13-4-12-22-21-23-14-11-20(26-21)27-15-24-18-5-2-3-6-19(18)27/h2-3,5-11,14-15,25H,4,12-13H2,1H3,(H,22,23,26)
InChIKeyAUYATRSUXQMGJN-UHFFFAOYSA-N
MW438.51 g/mol
LogP2.60
Rot. Bonds9

About N-[3-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]propyl]-4-methoxybenzenesulfonamide

N-[3-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]propyl]-4-methoxybenzenesulfonamide (PubChem CID 170909423) has the molecular formula C21H22N6O3S and a molecular weight of 438.51 g/mol. Its IUPAC name is N-[3-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]propyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]propyl]-4-methoxybenzenesulfonamide
PubChem CID170909423
Molecular FormulaC21H22N6O3S
Molecular Weight438.51 g/mol
Exact Mass438.15
IUPAC NameN-[3-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]propyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCNc2nccc(-n3cnc4ccccc43)n2)cc1
InChIInChI=1S/C21H22N6O3S/c1-30-16-7-9-17(10-8-16)31(28,29)25-13-4-12-22-21-23-14-11-20(26-21)27-15-24-18-5-2-3-6-19(18)27/h2-3,5-11,14-15,25H,4,12-13H2,1H3,(H,22,23,26)
InChIKeyAUYATRSUXQMGJN-UHFFFAOYSA-N
XLogP2.60
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-[3-[(4-methoxyphenyl)sulfonylamino]propyl]benzenesulfonamide
CID 2164945
4-methoxy-N-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
CID 139308300
4-(benzimidazol-1-yl)-N-[(4-methylphenyl)methyl]pyrimidin-2-amine
CID 18375779
N'-[4-(benzimidazol-1-yl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 129086145
4-(5-methoxybenzimidazol-1-yl)-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 59924945
N-[3-[[4-[1-ethyl-3-(3-methoxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-fluorobenzenesulfonamide
CID 172676433
1-(2-methylsulfonylpyrimidin-4-yl)benzimidazole
CID 15549640
4-methoxy-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide
CID 110721099
4-(5-methylbenzimidazol-1-yl)-N-(2-phenylethyl)pyrimidin-2-amine
CID 70111772
4-(4-methoxyphenoxy)-N-[3-(methylamino)propyl]benzenesulfonamide
CID 119964872
4-methyl-N-[3-[[4-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)pyrimidin-2-yl]amino]propyl]benzenesulfonamide
CID 138607155
(2S)-N-[4-(benzimidazol-1-yl)phenyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 24513087

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]propyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[3-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]propyl]-4-methoxybenzenesulfonamide (CID 170909423) is N-[3-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]propyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[3-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]propyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[3-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]propyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCCCNc2nccc(-n3cnc4ccccc43)n2)cc1.
What is the InChIKey of N-[3-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]propyl]-4-methoxybenzenesulfonamide?
The InChIKey is AUYATRSUXQMGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3S/c1-30-16-7-9-17(10-8-16)31(28,29)25-13-4-12-22-21-23-14-11-20(26-21)27-15-24-18-5-2-3-6-19(18)27/h2-3,5-11,14-15,25H,4,12-13H2,1H3,(H,22,23,26).
What are the key properties of N-[3-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]propyl]-4-methoxybenzenesulfonamide?
N-[3-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]propyl]-4-methoxybenzenesulfonamide has a molecular weight of 438.51 g/mol, XLogP of 2.60, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]propyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 170909423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).