4-[2-[[2-(butylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide

C16H23N5O2S — CID 112883036

IUPAC4-[2-[[2-(butylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
SMILESCCCCNc1nccc(NCCc2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C16H23N5O2S/c1-2-3-10-19-16-20-12-9-15(21-16)18-11-8-13-4-6-14(7-5-13)24(17,22)23/h4-7,9,12H,2-3,8,10-11H2,1H3,(H2,17,22,23)(H2,18,19,20,21)
InChIKeyYSDNKCFVHZPZDA-UHFFFAOYSA-N
MW349.46 g/mol
LogP1.99
Rot. Bonds9

About 4-[2-[[2-(butylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide

4-[2-[[2-(butylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide (PubChem CID 112883036) has the molecular formula C16H23N5O2S and a molecular weight of 349.46 g/mol. Its IUPAC name is 4-[2-[[2-(butylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[[2-(butylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
PubChem CID112883036
Molecular FormulaC16H23N5O2S
Molecular Weight349.46 g/mol
Exact Mass349.16
IUPAC Name4-[2-[[2-(butylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
SMILESCCCCNc1nccc(NCCc2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C16H23N5O2S/c1-2-3-10-19-16-20-12-9-15(21-16)18-11-8-13-4-6-14(7-5-13)24(17,22)23/h4-7,9,12H,2-3,8,10-11H2,1H3,(H2,17,22,23)(H2,18,19,20,21)
InChIKeyYSDNKCFVHZPZDA-UHFFFAOYSA-N
XLogP1.99
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[[4-(butylamino)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 112882844
4-N-butyl-2-N-(2-phenylethyl)pyrimidine-2,4-diamine
CID 112882830
4-N-butyl-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112882836
4-[2-[(4-pyridin-2-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
CID 72844304
4-[2-[[2-(propylamino)pyrimidin-4-yl]amino]ethyl]phenol
CID 80797099
4-N-butyl-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine
CID 112882820
4-N-butyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112882829
6-(butylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyrimidine-4-carboxamide
CID 109339858
N-butyl-4-[2-(4-sulfamoylphenyl)ethylamino]pyridine-2-carboxamide
CID 109202515
N-[3-[[2-(propylamino)pyrimidin-4-yl]amino]propyl]methanesulfonamide
CID 106332352
2-N-butyl-4-N-[(4-chlorophenyl)methyl]pyrimidine-2,4-diamine
CID 112883014
4-[2-[(7-methylpurin-2-yl)amino]ethyl]benzenesulfonamide
CID 157016797

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(butylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[[2-(butylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide (CID 112883036) is 4-[2-[[2-(butylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[[2-(butylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[[2-(butylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide is CCCCNc1nccc(NCCc2ccc(S(N)(=O)=O)cc2)n1.
What is the InChIKey of 4-[2-[[2-(butylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is YSDNKCFVHZPZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2S/c1-2-3-10-19-16-20-12-9-15(21-16)18-11-8-13-4-6-14(7-5-13)24(17,22)23/h4-7,9,12H,2-3,8,10-11H2,1H3,(H2,17,22,23)(H2,18,19,20,21).
What are the key properties of 4-[2-[[2-(butylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
4-[2-[[2-(butylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 349.46 g/mol, XLogP of 1.99, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(butylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 112883036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).