2-propan-2-ylsulfonylaniline

C9H13NO2S — CID 12646366

IUPAC2-propan-2-ylsulfonylaniline
SMILESCC(C)S(=O)(=O)c1ccccc1N
InChIInChI=1S/C9H13NO2S/c1-7(2)13(11,12)9-6-4-3-5-8(9)10/h3-7H,10H2,1-2H3
InChIKeyGMLAMRMKROYXNZ-UHFFFAOYSA-N
MW199.28 g/mol
LogP1.45
Rot. Bonds2

About 2-propan-2-ylsulfonylaniline

2-propan-2-ylsulfonylaniline (PubChem CID 12646366) has the molecular formula C9H13NO2S and a molecular weight of 199.28 g/mol. Its IUPAC name is 2-propan-2-ylsulfonylaniline.

Molecular Properties

Compound Name2-propan-2-ylsulfonylaniline
PubChem CID12646366
Molecular FormulaC9H13NO2S
Molecular Weight199.28 g/mol
Exact Mass199.07
IUPAC Name2-propan-2-ylsulfonylaniline
SMILESCC(C)S(=O)(=O)c1ccccc1N
InChIInChI=1S/C9H13NO2S/c1-7(2)13(11,12)9-6-4-3-5-8(9)10/h3-7H,10H2,1-2H3
InChIKeyGMLAMRMKROYXNZ-UHFFFAOYSA-N
XLogP1.45
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Dapsone
CID 2955
2-Aminobenzenesulfonic acid
CID 6926
2-Aminobenzenesulfonamide
CID 72894
3,3'-Sulphonyldianiline
CID 11741
1,2-Bis(2-aminophenylthio)ethane
CID 92343
Benzenamine, 2-(phenylsulfonyl)-
CID 77956
2-(Phenylthio)aniline
CID 365393
4-(Methylsulfonyl)aniline
CID 79617
2-(Methylthio)aniline
CID 76337
2-(Isopropylthio)aniline
CID 13852720
2-Difluoromethanesulfonylaniline
CID 710593
3-(4-Aminophenyl)sulfonylaniline
CID 118627

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylsulfonylaniline?
The IUPAC name of 2-propan-2-ylsulfonylaniline (CID 12646366) is 2-propan-2-ylsulfonylaniline.
What is the SMILES notation for 2-propan-2-ylsulfonylaniline?
The canonical SMILES for 2-propan-2-ylsulfonylaniline is CC(C)S(=O)(=O)c1ccccc1N.
What is the InChIKey of 2-propan-2-ylsulfonylaniline?
The InChIKey is GMLAMRMKROYXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-7(2)13(11,12)9-6-4-3-5-8(9)10/h3-7H,10H2,1-2H3.
What are the key properties of 2-propan-2-ylsulfonylaniline?
2-propan-2-ylsulfonylaniline has a molecular weight of 199.28 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylsulfonylaniline is sourced from PubChem (CID 12646366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).