N-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]ethyl]-4-methylbenzenesulfonamide

C13H16N4O3S2 — CID 135966000

IUPACN-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCSc2nc(N)cc(=O)[nH]2)cc1
InChIInChI=1S/C13H16N4O3S2/c1-9-2-4-10(5-3-9)22(19,20)15-6-7-21-13-16-11(14)8-12(18)17-13/h2-5,8,15H,6-7H2,1H3,(H3,14,16,17,18)
InChIKeyGWLOJOPUUCMVJE-UHFFFAOYSA-N
MW340.43 g/mol
LogP0.73
Rot. Bonds6

About N-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]ethyl]-4-methylbenzenesulfonamide

N-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]ethyl]-4-methylbenzenesulfonamide (PubChem CID 135966000) has the molecular formula C13H16N4O3S2 and a molecular weight of 340.43 g/mol. Its IUPAC name is N-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]ethyl]-4-methylbenzenesulfonamide
PubChem CID135966000
Molecular FormulaC13H16N4O3S2
Molecular Weight340.43 g/mol
Exact Mass340.07
IUPAC NameN-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCSc2nc(N)cc(=O)[nH]2)cc1
InChIInChI=1S/C13H16N4O3S2/c1-9-2-4-10(5-3-9)22(19,20)15-6-7-21-13-16-11(14)8-12(18)17-13/h2-5,8,15H,6-7H2,1H3,(H3,14,16,17,18)
InChIKeyGWLOJOPUUCMVJE-UHFFFAOYSA-N
XLogP0.73
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 50.73
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

6-Amino-2-({2-[(4-methylphenyl)thio]ethyl}thio)-4-pyrimidinol
CID 135547340
2-[(Z)-Allylimino]-3-(toluene-4-sulfonyl)-thiazolidin-4-one
CID 655314
N-[2-(4-Amino-6-hydroxy-pyrimidin-2-ylsulfanyl)-ethyl]-benzenesulfonamide
CID 135450663
4-[2-[(4-Oxo-1,3-thiazolidin-2-ylidene)amino]ethyl]benzenesulfonamide
CID 137644307
4-amino-2-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135465122
4-amino-2-[(4-methylsulfonylphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 136042281
N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide
CID 3941813
2-((5-((4-Butylphenyl)sulfonyl)-6-oxo-1,6-dihydropyrimidin-2-yl)thio)acetamide
CID 22575533
6-tosyl-3H-pyrimidin-4-one
CID 135966554
2-(4-Fluorosulfonylbenzylsulfanyl)-6-methyl-pyrimidin-4(3h)-one
CID 137225932
2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 146025433
2-(Allylimino)-5-methyl-3-[(4-methylphenyl)sulfonyl]-1,3-thiazolidin-4-one
CID 4105515

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]ethyl]-4-methylbenzenesulfonamide (CID 135966000) is N-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCSc2nc(N)cc(=O)[nH]2)cc1.
What is the InChIKey of N-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]ethyl]-4-methylbenzenesulfonamide?
The InChIKey is GWLOJOPUUCMVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S2/c1-9-2-4-10(5-3-9)22(19,20)15-6-7-21-13-16-11(14)8-12(18)17-13/h2-5,8,15H,6-7H2,1H3,(H3,14,16,17,18).
What are the key properties of N-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]ethyl]-4-methylbenzenesulfonamide?
N-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]ethyl]-4-methylbenzenesulfonamide has a molecular weight of 340.43 g/mol, XLogP of 0.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 135966000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).