2-(2-butoxyethylsulfonyl)-5-methylaniline

C13H21NO3S — CID 81191854

IUPAC2-(2-butoxyethylsulfonyl)-5-methylaniline
SMILESCCCCOCCS(=O)(=O)c1ccc(C)cc1N
InChIInChI=1S/C13H21NO3S/c1-3-4-7-17-8-9-18(15,16)13-6-5-11(2)10-12(13)14/h5-6,10H,3-4,7-9,14H2,1-2H3
InChIKeyMCPNHKHPWXHZFJ-UHFFFAOYSA-N
MW271.38 g/mol
LogP2.17
Rot. Bonds7

About 2-(2-butoxyethylsulfonyl)-5-methylaniline

2-(2-butoxyethylsulfonyl)-5-methylaniline (PubChem CID 81191854) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 2-(2-butoxyethylsulfonyl)-5-methylaniline.

Molecular Properties

Compound Name2-(2-butoxyethylsulfonyl)-5-methylaniline
PubChem CID81191854
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name2-(2-butoxyethylsulfonyl)-5-methylaniline
SMILESCCCCOCCS(=O)(=O)c1ccc(C)cc1N
InChIInChI=1S/C13H21NO3S/c1-3-4-7-17-8-9-18(15,16)13-6-5-11(2)10-12(13)14/h5-6,10H,3-4,7-9,14H2,1-2H3
InChIKeyMCPNHKHPWXHZFJ-UHFFFAOYSA-N
XLogP2.17
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2-butoxyethylsulfonyl)-5-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-butoxyethylsulfonyl)-5-(trifluoromethyl)aniline
CID 81175071
5-methyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
CID 81191592
4-(2-butoxyethylsulfonyl)-3-methylaniline
CID 81192649
4-(2-butoxyethylsulfonyl)-3-fluoroaniline
CID 81191685
3-bromo-4-(2-butoxyethylsulfonyl)aniline
CID 82834213
4-(2-butoxyethylsulfonyl)-2-fluoroaniline
CID 81187538
4-methyl-2-nonylsulfonylaniline
CID 81184082
2-amino-N-(2-ethoxyethyl)-4-methylbenzenesulfonamide
CID 43590960
5-methyl-2-(2-methylpentylsulfonyl)aniline
CID 81193186
2,6-dibromo-4-(2-butoxyethylsulfonyl)aniline
CID 71318192
3-chloro-4-(2-propoxyethylsulfonyl)aniline
CID 106460007
2-[(3,5-dimethylphenyl)methylsulfonyl]-5-methylaniline
CID 81192314

Frequently Asked Questions

What is the IUPAC name of 2-(2-butoxyethylsulfonyl)-5-methylaniline?
The IUPAC name of 2-(2-butoxyethylsulfonyl)-5-methylaniline (CID 81191854) is 2-(2-butoxyethylsulfonyl)-5-methylaniline.
What is the SMILES notation for 2-(2-butoxyethylsulfonyl)-5-methylaniline?
The canonical SMILES for 2-(2-butoxyethylsulfonyl)-5-methylaniline is CCCCOCCS(=O)(=O)c1ccc(C)cc1N.
What is the InChIKey of 2-(2-butoxyethylsulfonyl)-5-methylaniline?
The InChIKey is MCPNHKHPWXHZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-3-4-7-17-8-9-18(15,16)13-6-5-11(2)10-12(13)14/h5-6,10H,3-4,7-9,14H2,1-2H3.
What are the key properties of 2-(2-butoxyethylsulfonyl)-5-methylaniline?
2-(2-butoxyethylsulfonyl)-5-methylaniline has a molecular weight of 271.38 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butoxyethylsulfonyl)-5-methylaniline is sourced from PubChem (CID 81191854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).