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

C13H16Cl2N2O5S2 — CID 171355568

IUPAC3-[[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]propanamide
SMILESNC(=O)CCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H16Cl2N2O5S2/c14-9-2-1-8(5-10(9)15)24(21,22)12-7-23(19,20)6-11(12)17-4-3-13(16)18/h1-2,5,11-12,17H,3-4,6-7H2,(H2,16,18)/t11-,12-/m0/s1
InChIKeyCAEOKTYXGFAHKP-RYUDHWBXSA-N
MW415.32 g/mol
LogP0.40
Rot. Bonds6

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

3-[[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]propanamide (PubChem CID 171355568) has the molecular formula C13H16Cl2N2O5S2 and a molecular weight of 415.32 g/mol. Its IUPAC name is 3-[[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]propanamide.

Molecular Properties

Compound Name3-[[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]propanamide
PubChem CID171355568
Molecular FormulaC13H16Cl2N2O5S2
Molecular Weight415.32 g/mol
Exact Mass413.99
IUPAC Name3-[[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]propanamide
SMILESNC(=O)CCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H16Cl2N2O5S2/c14-9-2-1-8(5-10(9)15)24(21,22)12-7-23(19,20)6-11(12)17-4-3-13(16)18/h1-2,5,11-12,17H,3-4,6-7H2,(H2,16,18)/t11-,12-/m0/s1
InChIKeyCAEOKTYXGFAHKP-RYUDHWBXSA-N
XLogP0.40
TPSA123.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.32
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]propanamide?
The IUPAC name of 3-[[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]propanamide (CID 171355568) is 3-[[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]propanamide.
What is the SMILES notation for 3-[[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]propanamide?
The canonical SMILES for 3-[[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]propanamide is NC(=O)CCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]propanamide?
The InChIKey is CAEOKTYXGFAHKP-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H16Cl2N2O5S2/c14-9-2-1-8(5-10(9)15)24(21,22)12-7-23(19,20)6-11(12)17-4-3-13(16)18/h1-2,5,11-12,17H,3-4,6-7H2,(H2,16,18)/t11-,12-/m0/s1.
What are the key properties of 3-[[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]propanamide?
3-[[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]propanamide has a molecular weight of 415.32 g/mol, XLogP of 0.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]propanamide is sourced from PubChem (CID 171355568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).