4-propan-2-yl-3-(2-pyridin-2-ylethylsulfamoyl)benzenesulfinic acid

C16H20N2O4S2 — CID 57497797

IUPAC4-propan-2-yl-3-(2-pyridin-2-ylethylsulfamoyl)benzenesulfinic acid
SMILESCC(C)c1ccc(S(=O)O)cc1S(=O)(=O)NCCc1ccccn1
InChIInChI=1S/C16H20N2O4S2/c1-12(2)15-7-6-14(23(19)20)11-16(15)24(21,22)18-10-8-13-5-3-4-9-17-13/h3-7,9,11-12,18H,8,10H2,1-2H3,(H,19,20)
InChIKeyRGNHAXDUHVKKHL-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.31
Rot. Bonds7

About 4-propan-2-yl-3-(2-pyridin-2-ylethylsulfamoyl)benzenesulfinic acid

4-propan-2-yl-3-(2-pyridin-2-ylethylsulfamoyl)benzenesulfinic acid (PubChem CID 57497797) has the molecular formula C16H20N2O4S2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 4-propan-2-yl-3-(2-pyridin-2-ylethylsulfamoyl)benzenesulfinic acid.

Molecular Properties

Compound Name4-propan-2-yl-3-(2-pyridin-2-ylethylsulfamoyl)benzenesulfinic acid
PubChem CID57497797
Molecular FormulaC16H20N2O4S2
Molecular Weight368.48 g/mol
Exact Mass368.09
IUPAC Name4-propan-2-yl-3-(2-pyridin-2-ylethylsulfamoyl)benzenesulfinic acid
SMILESCC(C)c1ccc(S(=O)O)cc1S(=O)(=O)NCCc1ccccn1
InChIInChI=1S/C16H20N2O4S2/c1-12(2)15-7-6-14(23(19)20)11-16(15)24(21,22)18-10-8-13-5-3-4-9-17-13/h3-7,9,11-12,18H,8,10H2,1-2H3,(H,19,20)
InChIKeyRGNHAXDUHVKKHL-UHFFFAOYSA-N
XLogP2.31
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[3-chloro-4-(methylamino)phenyl]sulfonyl-2-propan-2-yl-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 57430257
5-(5-chloro-2-methoxyphenyl)sulfonyl-2-propan-2-yl-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 57430233
2-hydroxy-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 81241460
5-[(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)sulfonyl]-2-propan-2-yl-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 57430239
9-fluoro-3-propan-2-yl-N-(2-pyridin-2-ylethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide
CID 91102106
2-cyano-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 24710652
2-chloro-4-methyl-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 32673521
2,3-dichloro-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 47104213
2,5-dichloro-N-(2-pyridin-2-ylethyl)thiophene-3-sulfonamide
CID 4657628
5-methyl-4-(2-pyridin-2-ylethylsulfamoyl)furan-2-carboxylic acid
CID 62803786
2-(2-pyridin-2-ylethylsulfamoyl)propanoic acid
CID 54947851
4-bromo-2-fluoro-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 116528063

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-3-(2-pyridin-2-ylethylsulfamoyl)benzenesulfinic acid?
The IUPAC name of 4-propan-2-yl-3-(2-pyridin-2-ylethylsulfamoyl)benzenesulfinic acid (CID 57497797) is 4-propan-2-yl-3-(2-pyridin-2-ylethylsulfamoyl)benzenesulfinic acid.
What is the SMILES notation for 4-propan-2-yl-3-(2-pyridin-2-ylethylsulfamoyl)benzenesulfinic acid?
The canonical SMILES for 4-propan-2-yl-3-(2-pyridin-2-ylethylsulfamoyl)benzenesulfinic acid is CC(C)c1ccc(S(=O)O)cc1S(=O)(=O)NCCc1ccccn1.
What is the InChIKey of 4-propan-2-yl-3-(2-pyridin-2-ylethylsulfamoyl)benzenesulfinic acid?
The InChIKey is RGNHAXDUHVKKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S2/c1-12(2)15-7-6-14(23(19)20)11-16(15)24(21,22)18-10-8-13-5-3-4-9-17-13/h3-7,9,11-12,18H,8,10H2,1-2H3,(H,19,20).
What are the key properties of 4-propan-2-yl-3-(2-pyridin-2-ylethylsulfamoyl)benzenesulfinic acid?
4-propan-2-yl-3-(2-pyridin-2-ylethylsulfamoyl)benzenesulfinic acid has a molecular weight of 368.48 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-3-(2-pyridin-2-ylethylsulfamoyl)benzenesulfinic acid is sourced from PubChem (CID 57497797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).