2-[[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]ethanesulfonamide

C12H16Cl2N2O6S3 — CID 171355797

IUPAC2-[[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]ethanesulfonamide
SMILESNS(=O)(=O)CCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H16Cl2N2O6S3/c13-9-2-1-8(5-10(9)14)25(21,22)12-7-23(17,18)6-11(12)16-3-4-24(15,19)20/h1-2,5,11-12,16H,3-4,6-7H2,(H2,15,19,20)/t11-,12-/m0/s1
InChIKeyTZYOKZXGKCLYKY-RYUDHWBXSA-N
MW451.38 g/mol
LogP-0.19
Rot. Bonds6

About 2-[[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]ethanesulfonamide

2-[[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]ethanesulfonamide (PubChem CID 171355797) has the molecular formula C12H16Cl2N2O6S3 and a molecular weight of 451.38 g/mol. Its IUPAC name is 2-[[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]ethanesulfonamide.

Molecular Properties

Compound Name2-[[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]ethanesulfonamide
PubChem CID171355797
Molecular FormulaC12H16Cl2N2O6S3
Molecular Weight451.38 g/mol
Exact Mass449.95
IUPAC Name2-[[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]ethanesulfonamide
SMILESNS(=O)(=O)CCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H16Cl2N2O6S3/c13-9-2-1-8(5-10(9)14)25(21,22)12-7-23(17,18)6-11(12)16-3-4-24(15,19)20/h1-2,5,11-12,16H,3-4,6-7H2,(H2,15,19,20)/t11-,12-/m0/s1
InChIKeyTZYOKZXGKCLYKY-RYUDHWBXSA-N
XLogP-0.19
TPSA140.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.38
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]ethanesulfonamide?
The IUPAC name of 2-[[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]ethanesulfonamide (CID 171355797) is 2-[[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]ethanesulfonamide.
What is the SMILES notation for 2-[[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]ethanesulfonamide?
The canonical SMILES for 2-[[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]ethanesulfonamide is NS(=O)(=O)CCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]ethanesulfonamide?
The InChIKey is TZYOKZXGKCLYKY-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H16Cl2N2O6S3/c13-9-2-1-8(5-10(9)14)25(21,22)12-7-23(17,18)6-11(12)16-3-4-24(15,19)20/h1-2,5,11-12,16H,3-4,6-7H2,(H2,15,19,20)/t11-,12-/m0/s1.
What are the key properties of 2-[[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]ethanesulfonamide?
2-[[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]ethanesulfonamide has a molecular weight of 451.38 g/mol, XLogP of -0.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]ethanesulfonamide is sourced from PubChem (CID 171355797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).