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

C12H14N4O3S2 — CID 135450663

IUPACN-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]ethyl]benzenesulfonamide
SMILESNc1cc(=O)[nH]c(SCCNS(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C12H14N4O3S2/c13-10-8-11(17)16-12(15-10)20-7-6-14-21(18,19)9-4-2-1-3-5-9/h1-5,8,14H,6-7H2,(H3,13,15,16,17)
InChIKeyHLBWQNAIPQMSRX-UHFFFAOYSA-N
MW326.40 g/mol
LogP0.42
Rot. Bonds6

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

N-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]ethyl]benzenesulfonamide (PubChem CID 135450663) has the molecular formula C12H14N4O3S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is N-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]ethyl]benzenesulfonamide
PubChem CID135450663
Molecular FormulaC12H14N4O3S2
Molecular Weight326.40 g/mol
Exact Mass326.05
IUPAC NameN-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]ethyl]benzenesulfonamide
SMILESNc1cc(=O)[nH]c(SCCNS(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C12H14N4O3S2/c13-10-8-11(17)16-12(15-10)20-7-6-14-21(18,19)9-4-2-1-3-5-9/h1-5,8,14H,6-7H2,(H3,13,15,16,17)
InChIKeyHLBWQNAIPQMSRX-UHFFFAOYSA-N
XLogP0.42
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 50.42
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-(phenylthio)ethyl]thio}-4-pyrimidinol
CID 135547407
2-(Methylsulfanyl)-5-(phenylsulfonyl)-4-pyrimidinol
CID 1488918
2-(Isopropylsulfanyl)-5-(phenylsulfonyl)-4-pyrimidinol
CID 1488919
5-(Phenylsulfonyl)-2-(2-propynylsulfanyl)-4-pyrimidinol
CID 2765798
2-[(Z)-Allylimino]-3-benzenesulfonyl-thiazolidin-4-one
CID 653159
N-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]ethyl]-4-methylbenzenesulfonamide
CID 135966000
N-[(E)-(2-ethylsulfanyl-5-fluoro-6-oxo-1H-pyrimidin-4-yl)methylideneamino]benzenesulfonamide
CID 135459394
N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(2-fluorophenyl)sulfonylamino]propanamide
CID 16325218
N-[(2-ethylsulfanyl-5-fluoro-6-oxo-1H-pyrimidin-4-yl)methylideneamino]benzenesulfonamide
CID 135448153
2-[[4-amino-5-(benzenesulfonamido)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid
CID 135441653
N-(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)benzenesulfonamide
CID 135441659
N-(4-amino-6-oxo-1H-pyrimidin-2-yl)benzenesulfonamide
CID 135773173

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]ethyl]benzenesulfonamide?
The IUPAC name of N-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]ethyl]benzenesulfonamide (CID 135450663) is N-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]ethyl]benzenesulfonamide.
What is the SMILES notation for N-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]ethyl]benzenesulfonamide?
The canonical SMILES for N-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]ethyl]benzenesulfonamide is Nc1cc(=O)[nH]c(SCCNS(=O)(=O)c2ccccc2)n1.
What is the InChIKey of N-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]ethyl]benzenesulfonamide?
The InChIKey is HLBWQNAIPQMSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S2/c13-10-8-11(17)16-12(15-10)20-7-6-14-21(18,19)9-4-2-1-3-5-9/h1-5,8,14H,6-7H2,(H3,13,15,16,17).
What are the key properties of N-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]ethyl]benzenesulfonamide?
N-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]ethyl]benzenesulfonamide has a molecular weight of 326.40 g/mol, XLogP of 0.42, 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]benzenesulfonamide is sourced from PubChem (CID 135450663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).