(2,6-dichloro-N-methyl-3-propanoylanilino) sulfite

C10H10Cl2NO4S- — CID 174435055

IUPAC(2,6-dichloro-N-methyl-3-propanoylanilino) sulfite
SMILESCCC(=O)c1ccc(Cl)c(N(C)OS(=O)[O-])c1Cl
InChIInChI=1S/C10H11Cl2NO4S/c1-3-8(14)6-4-5-7(11)10(9(6)12)13(2)17-18(15)16/h4-5H,3H2,1-2H3,(H,15,16)/p-1
InChIKeySUJKILDVPYUJRM-UHFFFAOYSA-M
MW311.17 g/mol
LogP2.75
Rot. Bonds5

About (2,6-dichloro-N-methyl-3-propanoylanilino) sulfite

(2,6-dichloro-N-methyl-3-propanoylanilino) sulfite (PubChem CID 174435055) has the molecular formula C10H10Cl2NO4S- and a molecular weight of 311.17 g/mol. Its IUPAC name is (2,6-dichloro-N-methyl-3-propanoylanilino) sulfite.

Molecular Properties

Compound Name(2,6-dichloro-N-methyl-3-propanoylanilino) sulfite
PubChem CID174435055
Molecular FormulaC10H10Cl2NO4S-
Molecular Weight311.17 g/mol
Exact Mass309.97
IUPAC Name(2,6-dichloro-N-methyl-3-propanoylanilino) sulfite
SMILESCCC(=O)c1ccc(Cl)c(N(C)OS(=O)[O-])c1Cl
InChIInChI=1S/C10H11Cl2NO4S/c1-3-8(14)6-4-5-7(11)10(9(6)12)13(2)17-18(15)16/h4-5H,3H2,1-2H3,(H,15,16)/p-1
InChIKeySUJKILDVPYUJRM-UHFFFAOYSA-M
XLogP2.75
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.17
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dichloro-2-hydroxyphenyl)propan-1-one
CID 50987811
1-[3-chloro-2-(dimethylamino)phenyl]propan-1-one
CID 22145447
(N-benzyl-6-bromo-2-chloro-3-propanoylanilino)methanesulfinate
CID 174435050
1-(2,3-dichlorophenyl)propan-1-one
CID 22173184
(2-chloro-N-methylanilino) sulfite
CID 174954707
1-(2-chloro-4-methylphenyl)propan-1-one
CID 103689347
N-benzyl-N-(2-chloro-6-phenylmethoxy-3-propanoylphenyl)methanesulfonamide
CID 174454774
1-(3,6-dichloro-2-methoxyphenyl)propan-1-one
CID 123946716
2-propanoylbenzenesulfinate
CID 138671512
1-(2-chloro-4-fluorophenyl)propan-1-one
CID 19009630
N-tert-butyl-4-chloro-3-propanoylbenzenesulfonamide
CID 70967988
N-(2-bromo-6-chloro-3-propanoylphenyl)methanesulfonamide
CID 174384070

Frequently Asked Questions

What is the IUPAC name of (2,6-dichloro-N-methyl-3-propanoylanilino) sulfite?
The IUPAC name of (2,6-dichloro-N-methyl-3-propanoylanilino) sulfite (CID 174435055) is (2,6-dichloro-N-methyl-3-propanoylanilino) sulfite.
What is the SMILES notation for (2,6-dichloro-N-methyl-3-propanoylanilino) sulfite?
The canonical SMILES for (2,6-dichloro-N-methyl-3-propanoylanilino) sulfite is CCC(=O)c1ccc(Cl)c(N(C)OS(=O)[O-])c1Cl.
What is the InChIKey of (2,6-dichloro-N-methyl-3-propanoylanilino) sulfite?
The InChIKey is SUJKILDVPYUJRM-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H11Cl2NO4S/c1-3-8(14)6-4-5-7(11)10(9(6)12)13(2)17-18(15)16/h4-5H,3H2,1-2H3,(H,15,16)/p-1.
What are the key properties of (2,6-dichloro-N-methyl-3-propanoylanilino) sulfite?
(2,6-dichloro-N-methyl-3-propanoylanilino) sulfite has a molecular weight of 311.17 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichloro-N-methyl-3-propanoylanilino) sulfite is sourced from PubChem (CID 174435055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).