N-[2-chloro-5-(diethylsulfamoyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

C17H20ClN3O4S2 — CID 5236958

IUPACN-[2-chloro-5-(diethylsulfamoyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2cccc[n+]2[O-])c1
InChIInChI=1S/C17H20ClN3O4S2/c1-3-20(4-2)27(24,25)13-8-9-14(18)15(11-13)19-16(22)12-26-17-7-5-6-10-21(17)23/h5-11H,3-4,12H2,1-2H3,(H,19,22)
InChIKeyIRMHGGHBPSIIQW-UHFFFAOYSA-N
MW429.95 g/mol
LogP2.73
Rot. Bonds8

About N-[2-chloro-5-(diethylsulfamoyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

N-[2-chloro-5-(diethylsulfamoyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (PubChem CID 5236958) has the molecular formula C17H20ClN3O4S2 and a molecular weight of 429.95 g/mol. Its IUPAC name is N-[2-chloro-5-(diethylsulfamoyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(diethylsulfamoyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
PubChem CID5236958
Molecular FormulaC17H20ClN3O4S2
Molecular Weight429.95 g/mol
Exact Mass429.06
IUPAC NameN-[2-chloro-5-(diethylsulfamoyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2cccc[n+]2[O-])c1
InChIInChI=1S/C17H20ClN3O4S2/c1-3-20(4-2)27(24,25)13-8-9-14(18)15(11-13)19-16(22)12-26-17-7-5-6-10-21(17)23/h5-11H,3-4,12H2,1-2H3,(H,19,22)
InChIKeyIRMHGGHBPSIIQW-UHFFFAOYSA-N
XLogP2.73
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(diethylsulfamoyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2341779
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-sulfamoylphenyl)acetamide
CID 3594010
2-pyridin-2-ylsulfanyl-N-(3-sulfamoylphenyl)acetamide
CID 3911051
N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 4305177
N-(3-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 4528972
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide
CID 4834371
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 5139348
N-(4-chloro-2-fluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2341260
N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 4540899
2-[[5-(dimethylsulfamoyl)-2-pyridinyl]sulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 16232680
4-chloro-N-(2-methyl-1-(pyridin-2-ylthio)propan-2-yl)benzenesulfonamide
CID 1146903
N-(2-chloro-5-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2341795

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(diethylsulfamoyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The IUPAC name of N-[2-chloro-5-(diethylsulfamoyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (CID 5236958) is N-[2-chloro-5-(diethylsulfamoyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[2-chloro-5-(diethylsulfamoyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The canonical SMILES for N-[2-chloro-5-(diethylsulfamoyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2cccc[n+]2[O-])c1.
What is the InChIKey of N-[2-chloro-5-(diethylsulfamoyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The InChIKey is IRMHGGHBPSIIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O4S2/c1-3-20(4-2)27(24,25)13-8-9-14(18)15(11-13)19-16(22)12-26-17-7-5-6-10-21(17)23/h5-11H,3-4,12H2,1-2H3,(H,19,22).
What are the key properties of N-[2-chloro-5-(diethylsulfamoyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
N-[2-chloro-5-(diethylsulfamoyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide has a molecular weight of 429.95 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(diethylsulfamoyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is sourced from PubChem (CID 5236958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).