2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide

C19H22N4O4S2 — CID 3447407

IUPAC2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
SMILESO=C(CSc1cccc[n+]1[O-])Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIInChI=1S/C19H22N4O4S2/c24-18(14-28-19-10-3-5-12-23(19)25)21-15-7-6-8-16(13-15)29(26,27)22-17-9-2-1-4-11-20-17/h3,5-8,10,12-13H,1-2,4,9,11,14H2,(H,20,22)(H,21,24)
InChIKeyYGZXUVCNAKQYOA-UHFFFAOYSA-N
MW434.54 g/mol
LogP2.30
Rot. Bonds6

About 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide

2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide (PubChem CID 3447407) has the molecular formula C19H22N4O4S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
PubChem CID3447407
Molecular FormulaC19H22N4O4S2
Molecular Weight434.54 g/mol
Exact Mass434.11
IUPAC Name2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
SMILESO=C(CSc1cccc[n+]1[O-])Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIInChI=1S/C19H22N4O4S2/c24-18(14-28-19-10-3-5-12-23(19)25)21-15-7-6-8-16(13-15)29(26,27)22-17-9-2-1-4-11-20-17/h3,5-8,10,12-13H,1-2,4,9,11,14H2,(H,20,22)(H,21,24)
InChIKeyYGZXUVCNAKQYOA-UHFFFAOYSA-N
XLogP2.30
TPSA114.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-(pyridin-2-ylsulfanyl)-N-(4-sulfamoylphenyl)acetamide
CID 647669
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-pyridin-2-ylsulfanyl-N-(3-sulfamoylphenyl)acetamide
CID 3911051
N-(3-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 4528972
N-[2-(diethylamino)-5-morpholin-4-ylsulfonylphenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 4607409
N-(2-methylsulfanylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2341257
N-butan-2-yl-2-[5-[cyclohexyl(methyl)sulfamoyl]pyridin-2-yl]sulfanylacetamide
CID 16328362
2-(phenylsulfonyl)-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide
CID 1213542
2-[phenyl(phenylsulfonyl)amino]-N-(2-(2-pyridylthio)ethyl)acetamide
CID 2267147
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

Frequently Asked Questions

What is the IUPAC name of 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
The IUPAC name of 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide (CID 3447407) is 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide.
What is the SMILES notation for 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
The canonical SMILES for 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide is O=C(CSc1cccc[n+]1[O-])Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1.
What is the InChIKey of 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
The InChIKey is YGZXUVCNAKQYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4S2/c24-18(14-28-19-10-3-5-12-23(19)25)21-15-7-6-8-16(13-15)29(26,27)22-17-9-2-1-4-11-20-17/h3,5-8,10,12-13H,1-2,4,9,11,14H2,(H,20,22)(H,21,24).
What are the key properties of 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide has a molecular weight of 434.54 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 3447407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).