N-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]benzenesulfonamide

C18H15N5O2S — CID 59744301

IUPACN-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]benzenesulfonamide
SMILESNc1ncnc(N)c1C#Cc1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C18H15N5O2S/c19-17-16(18(20)22-12-21-17)10-9-13-5-4-6-14(11-13)23-26(24,25)15-7-2-1-3-8-15/h1-8,11-12,23H,(H4,19,20,21,22)
InChIKeyWYJBPPLRGXBBMI-UHFFFAOYSA-N
MW365.42 g/mol
LogP1.84
Rot. Bonds3

About N-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]benzenesulfonamide

N-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]benzenesulfonamide (PubChem CID 59744301) has the molecular formula C18H15N5O2S and a molecular weight of 365.42 g/mol. Its IUPAC name is N-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]benzenesulfonamide
PubChem CID59744301
Molecular FormulaC18H15N5O2S
Molecular Weight365.42 g/mol
Exact Mass365.09
IUPAC NameN-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]benzenesulfonamide
SMILESNc1ncnc(N)c1C#Cc1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C18H15N5O2S/c19-17-16(18(20)22-12-21-17)10-9-13-5-4-6-14(11-13)23-26(24,25)15-7-2-1-3-8-15/h1-8,11-12,23H,(H4,19,20,21,22)
InChIKeyWYJBPPLRGXBBMI-UHFFFAOYSA-N
XLogP1.84
TPSA123.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-3-fluorobenzenesulfonamide
CID 59744298
N-(3-prop-1-ynylphenyl)benzenesulfonamide
CID 155934453
5-[2-(3-aminophenyl)ethynyl]pyrimidine-4,6-diamine;1-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-3-phenylurea
CID 69371953
N-[3-[(Z)-pent-3-en-1-ynyl]phenyl]benzenesulfonamide
CID 170620107
N-[4-(3-cyanoanilino)phenyl]benzenesulfonamide
CID 112989986
4-[[3-(2-thiophen-2-ylethynyl)phenyl]sulfamoyl]benzoic acid
CID 24662927
3-[2-[3-[(4-ethoxyphenyl)sulfonylamino]phenyl]ethynyl]benzoic acid
CID 25358850
6-amino-5-methyl-N-phenylpyridine-3-sulfonamide
CID 82485974
N-(2-tert-butyl-4-pyridinyl)benzenesulfonamide
CID 110444579
4-(benzenesulfonamido)-N-phenylbenzenesulfonamide
CID 1333712
4-methoxy-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzenesulfonamide
CID 24650343
N-(3-benzylphenyl)benzenesulfonamide
CID 3258853

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]benzenesulfonamide?
The IUPAC name of N-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]benzenesulfonamide (CID 59744301) is N-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]benzenesulfonamide is Nc1ncnc(N)c1C#Cc1cccc(NS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of N-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]benzenesulfonamide?
The InChIKey is WYJBPPLRGXBBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O2S/c19-17-16(18(20)22-12-21-17)10-9-13-5-4-6-14(11-13)23-26(24,25)15-7-2-1-3-8-15/h1-8,11-12,23H,(H4,19,20,21,22).
What are the key properties of N-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]benzenesulfonamide?
N-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]benzenesulfonamide has a molecular weight of 365.42 g/mol, XLogP of 1.84, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 59744301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).