3-methyl-4-[3-(oxolan-2-yl)propylsulfonyl]aniline

C14H21NO3S — CID 81192653

IUPAC3-methyl-4-[3-(oxolan-2-yl)propylsulfonyl]aniline
SMILESCc1cc(N)ccc1S(=O)(=O)CCCC1CCCO1
InChIInChI=1S/C14H21NO3S/c1-11-10-12(15)6-7-14(11)19(16,17)9-3-5-13-4-2-8-18-13/h6-7,10,13H,2-5,8-9,15H2,1H3
InChIKeyUSUXCNTVNCWYCP-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.31
Rot. Bonds5

About 3-methyl-4-[3-(oxolan-2-yl)propylsulfonyl]aniline

3-methyl-4-[3-(oxolan-2-yl)propylsulfonyl]aniline (PubChem CID 81192653) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 3-methyl-4-[3-(oxolan-2-yl)propylsulfonyl]aniline.

Molecular Properties

Compound Name3-methyl-4-[3-(oxolan-2-yl)propylsulfonyl]aniline
PubChem CID81192653
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name3-methyl-4-[3-(oxolan-2-yl)propylsulfonyl]aniline
SMILESCc1cc(N)ccc1S(=O)(=O)CCCC1CCCO1
InChIInChI=1S/C14H21NO3S/c1-11-10-12(15)6-7-14(11)19(16,17)9-3-5-13-4-2-8-18-13/h6-7,10,13H,2-5,8-9,15H2,1H3
InChIKeyUSUXCNTVNCWYCP-UHFFFAOYSA-N
XLogP2.31
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-methyl-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide
CID 61127442
3-methyl-4-[3-(oxolan-2-yl)propylsulfinyl]aniline
CID 81191890
4-amino-2-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 55014134
2-chloro-4-[3-(oxolan-2-yl)propylsulfonyl]aniline
CID 81200951
5-fluoro-2-[2-(oxolan-2-yl)ethylsulfonyl]aniline
CID 81185902
3-methyl-4-(2-methylsulfonylethylsulfonyl)aniline
CID 81191903
6-(4-amino-2-methylphenyl)sulfonylhexan-1-ol
CID 107707400
4-fluoro-3-[3-(oxolan-2-yl)propylsulfonyl]benzoic acid
CID 65162800
3-methyl-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
CID 81192362
5-methyl-2-(oxolan-2-ylmethylsulfonyl)aniline
CID 81180714
2-(oxolan-2-yl)ethyl 4-amino-2-methylbenzoate
CID 65166044
4-(2-butoxyethylsulfonyl)-3-methylaniline
CID 81192649

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-(oxolan-2-yl)propylsulfonyl]aniline?
The IUPAC name of 3-methyl-4-[3-(oxolan-2-yl)propylsulfonyl]aniline (CID 81192653) is 3-methyl-4-[3-(oxolan-2-yl)propylsulfonyl]aniline.
What is the SMILES notation for 3-methyl-4-[3-(oxolan-2-yl)propylsulfonyl]aniline?
The canonical SMILES for 3-methyl-4-[3-(oxolan-2-yl)propylsulfonyl]aniline is Cc1cc(N)ccc1S(=O)(=O)CCCC1CCCO1.
What is the InChIKey of 3-methyl-4-[3-(oxolan-2-yl)propylsulfonyl]aniline?
The InChIKey is USUXCNTVNCWYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-11-10-12(15)6-7-14(11)19(16,17)9-3-5-13-4-2-8-18-13/h6-7,10,13H,2-5,8-9,15H2,1H3.
What are the key properties of 3-methyl-4-[3-(oxolan-2-yl)propylsulfonyl]aniline?
3-methyl-4-[3-(oxolan-2-yl)propylsulfonyl]aniline has a molecular weight of 283.39 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-(oxolan-2-yl)propylsulfonyl]aniline is sourced from PubChem (CID 81192653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).