2-(2-aminophenyl)sulfanyl-N-[(1-methylpyrazol-3-yl)methyl]ethanesulfonamide

C13H18N4O2S2 — CID 82872921

IUPAC2-(2-aminophenyl)sulfanyl-N-[(1-methylpyrazol-3-yl)methyl]ethanesulfonamide
SMILESCn1ccc(CNS(=O)(=O)CCSc2ccccc2N)n1
InChIInChI=1S/C13H18N4O2S2/c1-17-7-6-11(16-17)10-15-21(18,19)9-8-20-13-5-3-2-4-12(13)14/h2-7,15H,8-10,14H2,1H3
InChIKeyZJDBTLVLZRHPGJ-UHFFFAOYSA-N
MW326.45 g/mol
LogP1.21
Rot. Bonds7

About 2-(2-aminophenyl)sulfanyl-N-[(1-methylpyrazol-3-yl)methyl]ethanesulfonamide

2-(2-aminophenyl)sulfanyl-N-[(1-methylpyrazol-3-yl)methyl]ethanesulfonamide (PubChem CID 82872921) has the molecular formula C13H18N4O2S2 and a molecular weight of 326.45 g/mol. Its IUPAC name is 2-(2-aminophenyl)sulfanyl-N-[(1-methylpyrazol-3-yl)methyl]ethanesulfonamide.

Molecular Properties

Compound Name2-(2-aminophenyl)sulfanyl-N-[(1-methylpyrazol-3-yl)methyl]ethanesulfonamide
PubChem CID82872921
Molecular FormulaC13H18N4O2S2
Molecular Weight326.45 g/mol
Exact Mass326.09
IUPAC Name2-(2-aminophenyl)sulfanyl-N-[(1-methylpyrazol-3-yl)methyl]ethanesulfonamide
SMILESCn1ccc(CNS(=O)(=O)CCSc2ccccc2N)n1
InChIInChI=1S/C13H18N4O2S2/c1-17-7-6-11(16-17)10-15-21(18,19)9-8-20-13-5-3-2-4-12(13)14/h2-7,15H,8-10,14H2,1H3
InChIKeyZJDBTLVLZRHPGJ-UHFFFAOYSA-N
XLogP1.21
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-aminophenyl)sulfanyl-N-[(1-methylpyrazol-3-yl)methyl]ethanesulfonamide
CID 82872802
1-(2-aminophenyl)-N-[(1-methylpyrazol-3-yl)methyl]methanesulfonamide
CID 82882627
N-[(1-methylpyrazol-3-yl)methyl]propane-1-sulfonamide
CID 82875252
2-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline
CID 82865720
4-amino-N-[(1-methylpyrazol-3-yl)methyl]butane-1-sulfonamide
CID 82881498
N-[(1-methylpyrazol-3-yl)methyl]ethanesulfonamide
CID 22207761
2-(2-aminophenyl)sulfanyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanesulfonamide
CID 106391968
2-(2-aminophenyl)sulfanyl-N-(2-methylprop-2-enyl)ethanesulfonamide
CID 114615068
2-(ethylamino)-N-[(1-methylpyrazol-3-yl)methyl]ethanesulfonamide
CID 82872869
1-methyl-3-[(sulfamoylamino)methyl]pyrazole
CID 112548279
2-(2-aminophenyl)sulfanyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethanesulfonamide
CID 106022293
2-[2-(2-aminophenyl)sulfanylethylsulfonylamino]ethylurea
CID 83116775

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminophenyl)sulfanyl-N-[(1-methylpyrazol-3-yl)methyl]ethanesulfonamide?
The IUPAC name of 2-(2-aminophenyl)sulfanyl-N-[(1-methylpyrazol-3-yl)methyl]ethanesulfonamide (CID 82872921) is 2-(2-aminophenyl)sulfanyl-N-[(1-methylpyrazol-3-yl)methyl]ethanesulfonamide.
What is the SMILES notation for 2-(2-aminophenyl)sulfanyl-N-[(1-methylpyrazol-3-yl)methyl]ethanesulfonamide?
The canonical SMILES for 2-(2-aminophenyl)sulfanyl-N-[(1-methylpyrazol-3-yl)methyl]ethanesulfonamide is Cn1ccc(CNS(=O)(=O)CCSc2ccccc2N)n1.
What is the InChIKey of 2-(2-aminophenyl)sulfanyl-N-[(1-methylpyrazol-3-yl)methyl]ethanesulfonamide?
The InChIKey is ZJDBTLVLZRHPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S2/c1-17-7-6-11(16-17)10-15-21(18,19)9-8-20-13-5-3-2-4-12(13)14/h2-7,15H,8-10,14H2,1H3.
What are the key properties of 2-(2-aminophenyl)sulfanyl-N-[(1-methylpyrazol-3-yl)methyl]ethanesulfonamide?
2-(2-aminophenyl)sulfanyl-N-[(1-methylpyrazol-3-yl)methyl]ethanesulfonamide has a molecular weight of 326.45 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminophenyl)sulfanyl-N-[(1-methylpyrazol-3-yl)methyl]ethanesulfonamide is sourced from PubChem (CID 82872921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).