4-methyl-3-propylsulfonylaniline

C10H15NO2S — CID 62589386

IUPAC4-methyl-3-propylsulfonylaniline
SMILESCCCS(=O)(=O)c1cc(N)ccc1C
InChIInChI=1S/C10H15NO2S/c1-3-6-14(12,13)10-7-9(11)5-4-8(10)2/h4-5,7H,3,6,11H2,1-2H3
InChIKeyKCUMBIIRLMUALE-UHFFFAOYSA-N
MW213.30 g/mol
LogP1.76
Rot. Bonds3

About 4-methyl-3-propylsulfonylaniline

4-methyl-3-propylsulfonylaniline (PubChem CID 62589386) has the molecular formula C10H15NO2S and a molecular weight of 213.30 g/mol. Its IUPAC name is 4-methyl-3-propylsulfonylaniline.

Molecular Properties

Compound Name4-methyl-3-propylsulfonylaniline
PubChem CID62589386
Molecular FormulaC10H15NO2S
Molecular Weight213.30 g/mol
Exact Mass213.08
IUPAC Name4-methyl-3-propylsulfonylaniline
SMILESCCCS(=O)(=O)c1cc(N)ccc1C
InChIInChI=1S/C10H15NO2S/c1-3-6-14(12,13)10-7-9(11)5-4-8(10)2/h4-5,7H,3,6,11H2,1-2H3
InChIKeyKCUMBIIRLMUALE-UHFFFAOYSA-N
XLogP1.76
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 51.76
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-methyl-3-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline
CID 81192384
5-amino-N,N-diethyl-2-methylbenzenesulfonamide
CID 3643281
4-methyl-3-[2-(2-methylimidazol-1-yl)ethylsulfonyl]aniline
CID 81190535
3-butan-2-ylsulfonyl-4-methylaniline
CID 81191209
3-methyl-4-(2-methylsulfonylethylsulfonyl)aniline
CID 81191903
3-(cyclopropylmethoxymethylsulfonyl)-4-methylaniline
CID 106931523
1-methyl-4-phenoxy-2-propylsulfonylbenzene
CID 71398768
5-amino-2-methyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 54936764
3-[(3,4-dichlorophenyl)methylsulfonyl]-4-methylaniline
CID 81190952
2-(5-amino-2-methylphenyl)sulfonyl-N-butan-2-ylacetamide
CID 81191298
3-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]-4-methylaniline
CID 81190186
4-(2-butoxyethylsulfonyl)-3-methylaniline
CID 81192649

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-propylsulfonylaniline?
The IUPAC name of 4-methyl-3-propylsulfonylaniline (CID 62589386) is 4-methyl-3-propylsulfonylaniline.
What is the SMILES notation for 4-methyl-3-propylsulfonylaniline?
The canonical SMILES for 4-methyl-3-propylsulfonylaniline is CCCS(=O)(=O)c1cc(N)ccc1C.
What is the InChIKey of 4-methyl-3-propylsulfonylaniline?
The InChIKey is KCUMBIIRLMUALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2S/c1-3-6-14(12,13)10-7-9(11)5-4-8(10)2/h4-5,7H,3,6,11H2,1-2H3.
What are the key properties of 4-methyl-3-propylsulfonylaniline?
4-methyl-3-propylsulfonylaniline has a molecular weight of 213.30 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-propylsulfonylaniline is sourced from PubChem (CID 62589386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).