4-[3-(methylamino)propyl]-N-pyrimidin-5-ylbenzenesulfonamide

C14H18N4O2S — CID 106088550

IUPAC4-[3-(methylamino)propyl]-N-pyrimidin-5-ylbenzenesulfonamide
SMILESCNCCCc1ccc(S(=O)(=O)Nc2cncnc2)cc1
InChIInChI=1S/C14H18N4O2S/c1-15-8-2-3-12-4-6-14(7-5-12)21(19,20)18-13-9-16-11-17-10-13/h4-7,9-11,15,18H,2-3,8H2,1H3
InChIKeyUCTUIDWPMFNATF-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.43
Rot. Bonds7

About 4-[3-(methylamino)propyl]-N-pyrimidin-5-ylbenzenesulfonamide

4-[3-(methylamino)propyl]-N-pyrimidin-5-ylbenzenesulfonamide (PubChem CID 106088550) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 4-[3-(methylamino)propyl]-N-pyrimidin-5-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[3-(methylamino)propyl]-N-pyrimidin-5-ylbenzenesulfonamide
PubChem CID106088550
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name4-[3-(methylamino)propyl]-N-pyrimidin-5-ylbenzenesulfonamide
SMILESCNCCCc1ccc(S(=O)(=O)Nc2cncnc2)cc1
InChIInChI=1S/C14H18N4O2S/c1-15-8-2-3-12-4-6-14(7-5-12)21(19,20)18-13-9-16-11-17-10-13/h4-7,9-11,15,18H,2-3,8H2,1H3
InChIKeyUCTUIDWPMFNATF-UHFFFAOYSA-N
XLogP1.43
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-aminopropyl)-N-pyrimidin-5-ylbenzenesulfonamide
CID 106088618
4-[2-(methylamino)ethyl]-N-(6-methyl-3-pyridinyl)benzenesulfonamide
CID 106073262
4-[3-(methylamino)propyl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 106081042
2-[4-(pyrimidin-5-ylsulfamoyl)phenyl]ethanethioamide
CID 107588798
4-(3-aminopropyl)-N-pyridin-3-ylbenzenesulfonamide
CID 106033132
N-(4-chlorophenyl)-4-[2-(methylamino)ethyl]benzenesulfonamide
CID 106060850
4-acetyl-N-pyrimidin-5-ylbenzenesulfonamide
CID 104856664
3-amino-4-methyl-N-pyrimidin-5-ylbenzenesulfonamide
CID 107587481
4-(1-aminoethyl)-N-pyrimidin-5-ylbenzenesulfonamide
CID 107588980
4-[2-(methylamino)ethyl]-N-thiophen-3-ylbenzenesulfonamide
CID 106070098
4-[3-(methylamino)propyl]-N-(2-methylpentan-3-yl)benzenesulfonamide
CID 106018766
N-[4-[4-(methylamino)butyl]phenyl]methanesulfonamide
CID 23316726

Frequently Asked Questions

What is the IUPAC name of 4-[3-(methylamino)propyl]-N-pyrimidin-5-ylbenzenesulfonamide?
The IUPAC name of 4-[3-(methylamino)propyl]-N-pyrimidin-5-ylbenzenesulfonamide (CID 106088550) is 4-[3-(methylamino)propyl]-N-pyrimidin-5-ylbenzenesulfonamide.
What is the SMILES notation for 4-[3-(methylamino)propyl]-N-pyrimidin-5-ylbenzenesulfonamide?
The canonical SMILES for 4-[3-(methylamino)propyl]-N-pyrimidin-5-ylbenzenesulfonamide is CNCCCc1ccc(S(=O)(=O)Nc2cncnc2)cc1.
What is the InChIKey of 4-[3-(methylamino)propyl]-N-pyrimidin-5-ylbenzenesulfonamide?
The InChIKey is UCTUIDWPMFNATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-15-8-2-3-12-4-6-14(7-5-12)21(19,20)18-13-9-16-11-17-10-13/h4-7,9-11,15,18H,2-3,8H2,1H3.
What are the key properties of 4-[3-(methylamino)propyl]-N-pyrimidin-5-ylbenzenesulfonamide?
4-[3-(methylamino)propyl]-N-pyrimidin-5-ylbenzenesulfonamide has a molecular weight of 306.39 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(methylamino)propyl]-N-pyrimidin-5-ylbenzenesulfonamide is sourced from PubChem (CID 106088550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).