N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

C15H16ClN3O4S2 — CID 4540899

IUPACN-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESCN(C)S(=O)(=O)c1cc(NC(=O)CSc2cccc[n+]2[O-])ccc1Cl
InChIInChI=1S/C15H16ClN3O4S2/c1-18(2)25(22,23)13-9-11(6-7-12(13)16)17-14(20)10-24-15-5-3-4-8-19(15)21/h3-9H,10H2,1-2H3,(H,17,20)
InChIKeyIUSYJQLQRVMIPI-UHFFFAOYSA-N
MW401.90 g/mol
LogP1.95
Rot. Bonds6

About N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (PubChem CID 4540899) has the molecular formula C15H16ClN3O4S2 and a molecular weight of 401.90 g/mol. Its IUPAC name is N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
PubChem CID4540899
Molecular FormulaC15H16ClN3O4S2
Molecular Weight401.90 g/mol
Exact Mass401.03
IUPAC NameN-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESCN(C)S(=O)(=O)c1cc(NC(=O)CSc2cccc[n+]2[O-])ccc1Cl
InChIInChI=1S/C15H16ClN3O4S2/c1-18(2)25(22,23)13-9-11(6-7-12(13)16)17-14(20)10-24-15-5-3-4-8-19(15)21/h3-9H,10H2,1-2H3,(H,17,20)
InChIKeyIUSYJQLQRVMIPI-UHFFFAOYSA-N
XLogP1.95
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.90
LogP ≤ 51.95
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-chloro-3-nitrophenyl)-2-(2-pyridinylsulfanyl)acetamide
CID 4216814
N-[4-({[2-(2-pyridinylthio)ethyl]amino}sulfonyl)phenyl]acetamide
CID 2267185
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
2-[[5-(dimethylsulfamoyl)-2-pyridinyl]sulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 16232680
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-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The IUPAC name of N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (CID 4540899) is N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The canonical SMILES for N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is CN(C)S(=O)(=O)c1cc(NC(=O)CSc2cccc[n+]2[O-])ccc1Cl.
What is the InChIKey of N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The InChIKey is IUSYJQLQRVMIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O4S2/c1-18(2)25(22,23)13-9-11(6-7-12(13)16)17-14(20)10-24-15-5-3-4-8-19(15)21/h3-9H,10H2,1-2H3,(H,17,20).
What are the key properties of N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide has a molecular weight of 401.90 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is sourced from PubChem (CID 4540899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).