3-butan-2-ylsulfonyl-4-methylaniline

C11H17NO2S — CID 81191209

IUPAC3-butan-2-ylsulfonyl-4-methylaniline
SMILESCCC(C)S(=O)(=O)c1cc(N)ccc1C
InChIInChI=1S/C11H17NO2S/c1-4-9(3)15(13,14)11-7-10(12)6-5-8(11)2/h5-7,9H,4,12H2,1-3H3
InChIKeyVZJNLSPYQZPQFT-UHFFFAOYSA-N
MW227.33 g/mol
LogP2.15
Rot. Bonds3

About 3-butan-2-ylsulfonyl-4-methylaniline

3-butan-2-ylsulfonyl-4-methylaniline (PubChem CID 81191209) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is 3-butan-2-ylsulfonyl-4-methylaniline.

Molecular Properties

Compound Name3-butan-2-ylsulfonyl-4-methylaniline
PubChem CID81191209
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Name3-butan-2-ylsulfonyl-4-methylaniline
SMILESCCC(C)S(=O)(=O)c1cc(N)ccc1C
InChIInChI=1S/C11H17NO2S/c1-4-9(3)15(13,14)11-7-10(12)6-5-8(11)2/h5-7,9H,4,12H2,1-3H3
InChIKeyVZJNLSPYQZPQFT-UHFFFAOYSA-N
XLogP2.15
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 52.15
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

4-butan-2-ylsulfonyl-3-fluoroaniline
CID 81191829
2-(5-amino-2-methylphenyl)sulfonylbutanenitrile
CID 81190446
3-(difluoromethylsulfonyl)-4-methylaniline
CID 81191126
3-butan-2-ylsulfonyl-4-methylbenzoic acid
CID 43140818
4-methyl-3-propylsulfonylaniline
CID 62589386
5-amino-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 112656623
5-amino-N,N-diethyl-2-methylbenzenesulfonamide
CID 3643281
2-(5-amino-2-methylphenyl)sulfonyl-N-butan-2-ylacetamide
CID 81191298
5-amino-N,2-dimethyl-N-(2-methylpropyl)benzenesulfonamide
CID 43271671
2-(5-amino-2-methylphenyl)sulfonyl-N-(2-methoxyethyl)propanamide
CID 81190278
5-amino-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-2-methylbenzenesulfonamide
CID 103187524
5-amino-N-ethyl-N-(1-methoxypropan-2-yl)-2-methylbenzenesulfonamide
CID 61111850

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-ylsulfonyl-4-methylaniline?
The IUPAC name of 3-butan-2-ylsulfonyl-4-methylaniline (CID 81191209) is 3-butan-2-ylsulfonyl-4-methylaniline.
What is the SMILES notation for 3-butan-2-ylsulfonyl-4-methylaniline?
The canonical SMILES for 3-butan-2-ylsulfonyl-4-methylaniline is CCC(C)S(=O)(=O)c1cc(N)ccc1C.
What is the InChIKey of 3-butan-2-ylsulfonyl-4-methylaniline?
The InChIKey is VZJNLSPYQZPQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-4-9(3)15(13,14)11-7-10(12)6-5-8(11)2/h5-7,9H,4,12H2,1-3H3.
What are the key properties of 3-butan-2-ylsulfonyl-4-methylaniline?
3-butan-2-ylsulfonyl-4-methylaniline has a molecular weight of 227.33 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-ylsulfonyl-4-methylaniline is sourced from PubChem (CID 81191209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).