N-(5-chloro-2,4-disulfamoylphenyl)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate

C16H20Cl2N4O9S2 — CID 10792692

IUPACN-(5-chloro-2,4-disulfamoylphenyl)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate
SMILESCc1cc(C)[n+](CC(=O)Nc2cc(Cl)c(S(N)(=O)=O)cc2S(N)(=O)=O)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C16H19ClN4O5S2.ClHO4/c1-9-4-10(2)21(11(3)5-9)8-16(22)20-13-6-12(17)14(27(18,23)24)7-15(13)28(19,25)26;2-1(3,4)5/h4-7H,8H2,1-3H3,(H4-,18,19,20,22,23,24,25,26);(H,2,3,4,5)
InChIKeyNWGDPNJCDJLBDQ-UHFFFAOYSA-N
MW547.40 g/mol
LogP-4.27
Rot. Bonds5

About N-(5-chloro-2,4-disulfamoylphenyl)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate

N-(5-chloro-2,4-disulfamoylphenyl)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate (PubChem CID 10792692) has the molecular formula C16H20Cl2N4O9S2 and a molecular weight of 547.40 g/mol. Its IUPAC name is N-(5-chloro-2,4-disulfamoylphenyl)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate.

Molecular Properties

Compound NameN-(5-chloro-2,4-disulfamoylphenyl)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate
PubChem CID10792692
Molecular FormulaC16H20Cl2N4O9S2
Molecular Weight547.40 g/mol
Exact Mass546.00
IUPAC NameN-(5-chloro-2,4-disulfamoylphenyl)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate
SMILESCc1cc(C)[n+](CC(=O)Nc2cc(Cl)c(S(N)(=O)=O)cc2S(N)(=O)=O)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C16H19ClN4O5S2.ClHO4/c1-9-4-10(2)21(11(3)5-9)8-16(22)20-13-6-12(17)14(27(18,23)24)7-15(13)28(19,25)26;2-1(3,4)5/h4-7H,8H2,1-3H3,(H4-,18,19,20,22,23,24,25,26);(H,2,3,4,5)
InChIKeyNWGDPNJCDJLBDQ-UHFFFAOYSA-N
XLogP-4.27
TPSA245.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.40
LogP ≤ 5-4.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloro-2,4-disulfamoylphenyl)-2-cyanoacetamide
CID 168520102
N-(5-chloro-2,4-disulfamoylphenyl)-2-methylpropanamide
CID 71418116
2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-(2-iodo-4-sulfamoylphenyl)acetamide perchlorate
CID 10651537
N-(4,5-dichloro-2-sulfamoylphenyl)acetamide
CID 154352075
N-(5-chloro-2,4-disulfamoylphenyl)-3-phenylsulfanylpropanamide
CID 134098190
[4-[2-(5-chloro-2,4-disulfamoylanilino)-2-oxoethyl]phenyl]methyl nitrate
CID 11952431
N-(5-chloro-2,4-disulfamoylphenyl)-2-oxo-2-phenylacetamide
CID 101117427
2-amino-N-[2-(2-chloro-5-sulfamoylanilino)-2-oxoethyl]acetamide
CID 60849966
N-(2,6-dichloro-3-methyl-4-sulfamoylphenyl)-3,3-dimethylbutanamide
CID 43246574
lithium 2-chloro-5-methyl-4-(3-oxobutanoylamino)benzenesulfonate
CID 101303942
methyl 3-(4-methyl-2-sulfamoylanilino)-3-oxopropanoate
CID 71146069
2-amino-N-(2,3-dichloro-4,6-disulfamoylphenyl)acetamide
CID 10833411

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,4-disulfamoylphenyl)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate?
The IUPAC name of N-(5-chloro-2,4-disulfamoylphenyl)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate (CID 10792692) is N-(5-chloro-2,4-disulfamoylphenyl)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate.
What is the SMILES notation for N-(5-chloro-2,4-disulfamoylphenyl)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate?
The canonical SMILES for N-(5-chloro-2,4-disulfamoylphenyl)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate is Cc1cc(C)[n+](CC(=O)Nc2cc(Cl)c(S(N)(=O)=O)cc2S(N)(=O)=O)c(C)c1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of N-(5-chloro-2,4-disulfamoylphenyl)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate?
The InChIKey is NWGDPNJCDJLBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O5S2.ClHO4/c1-9-4-10(2)21(11(3)5-9)8-16(22)20-13-6-12(17)14(27(18,23)24)7-15(13)28(19,25)26;2-1(3,4)5/h4-7H,8H2,1-3H3,(H4-,18,19,20,22,23,24,25,26);(H,2,3,4,5).
What are the key properties of N-(5-chloro-2,4-disulfamoylphenyl)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate?
N-(5-chloro-2,4-disulfamoylphenyl)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate has a molecular weight of 547.40 g/mol, XLogP of -4.27, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2,4-disulfamoylphenyl)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate is sourced from PubChem (CID 10792692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).