2-chloro-4-(2-pyrimidin-2-ylsulfanylacetyl)benzenesulfonamide

C12H10ClN3O3S2 — CID 71768355

IUPAC2-chloro-4-(2-pyrimidin-2-ylsulfanylacetyl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C(=O)CSc2ncccn2)cc1Cl
InChIInChI=1S/C12H10ClN3O3S2/c13-9-6-8(2-3-11(9)21(14,18)19)10(17)7-20-12-15-4-1-5-16-12/h1-6H,7H2,(H2,14,18,19)
InChIKeyZQEDEEFNLDNUEW-UHFFFAOYSA-N
MW343.82 g/mol
LogP1.75
Rot. Bonds5

About 2-chloro-4-(2-pyrimidin-2-ylsulfanylacetyl)benzenesulfonamide

2-chloro-4-(2-pyrimidin-2-ylsulfanylacetyl)benzenesulfonamide (PubChem CID 71768355) has the molecular formula C12H10ClN3O3S2 and a molecular weight of 343.82 g/mol. Its IUPAC name is 2-chloro-4-(2-pyrimidin-2-ylsulfanylacetyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-(2-pyrimidin-2-ylsulfanylacetyl)benzenesulfonamide
PubChem CID71768355
Molecular FormulaC12H10ClN3O3S2
Molecular Weight343.82 g/mol
Exact Mass342.99
IUPAC Name2-chloro-4-(2-pyrimidin-2-ylsulfanylacetyl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C(=O)CSc2ncccn2)cc1Cl
InChIInChI=1S/C12H10ClN3O3S2/c13-9-6-8(2-3-11(9)21(14,18)19)10(17)7-20-12-15-4-1-5-16-12/h1-6H,7H2,(H2,14,18,19)
InChIKeyZQEDEEFNLDNUEW-UHFFFAOYSA-N
XLogP1.75
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.82
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-pyrimidin-2-ylsulfanylacetyl)benzenesulfonamide?
The IUPAC name of 2-chloro-4-(2-pyrimidin-2-ylsulfanylacetyl)benzenesulfonamide (CID 71768355) is 2-chloro-4-(2-pyrimidin-2-ylsulfanylacetyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-4-(2-pyrimidin-2-ylsulfanylacetyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-4-(2-pyrimidin-2-ylsulfanylacetyl)benzenesulfonamide is NS(=O)(=O)c1ccc(C(=O)CSc2ncccn2)cc1Cl.
What is the InChIKey of 2-chloro-4-(2-pyrimidin-2-ylsulfanylacetyl)benzenesulfonamide?
The InChIKey is ZQEDEEFNLDNUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O3S2/c13-9-6-8(2-3-11(9)21(14,18)19)10(17)7-20-12-15-4-1-5-16-12/h1-6H,7H2,(H2,14,18,19).
What are the key properties of 2-chloro-4-(2-pyrimidin-2-ylsulfanylacetyl)benzenesulfonamide?
2-chloro-4-(2-pyrimidin-2-ylsulfanylacetyl)benzenesulfonamide has a molecular weight of 343.82 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-pyrimidin-2-ylsulfanylacetyl)benzenesulfonamide is sourced from PubChem (CID 71768355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).