3-(cyclopropylmethoxymethylsulfonyl)-4-methylaniline

C12H17NO3S — CID 106931523

IUPAC3-(cyclopropylmethoxymethylsulfonyl)-4-methylaniline
SMILESCc1ccc(N)cc1S(=O)(=O)COCC1CC1
InChIInChI=1S/C12H17NO3S/c1-9-2-5-11(13)6-12(9)17(14,15)8-16-7-10-3-4-10/h2,5-6,10H,3-4,7-8,13H2,1H3
InChIKeyDUBQSWLGVNJZQK-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.74
Rot. Bonds5

About 3-(cyclopropylmethoxymethylsulfonyl)-4-methylaniline

3-(cyclopropylmethoxymethylsulfonyl)-4-methylaniline (PubChem CID 106931523) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 3-(cyclopropylmethoxymethylsulfonyl)-4-methylaniline.

Molecular Properties

Compound Name3-(cyclopropylmethoxymethylsulfonyl)-4-methylaniline
PubChem CID106931523
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name3-(cyclopropylmethoxymethylsulfonyl)-4-methylaniline
SMILESCc1ccc(N)cc1S(=O)(=O)COCC1CC1
InChIInChI=1S/C12H17NO3S/c1-9-2-5-11(13)6-12(9)17(14,15)8-16-7-10-3-4-10/h2,5-6,10H,3-4,7-8,13H2,1H3
InChIKeyDUBQSWLGVNJZQK-UHFFFAOYSA-N
XLogP1.74
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethoxymethylsulfonyl)-4-methylaniline?
The IUPAC name of 3-(cyclopropylmethoxymethylsulfonyl)-4-methylaniline (CID 106931523) is 3-(cyclopropylmethoxymethylsulfonyl)-4-methylaniline.
What is the SMILES notation for 3-(cyclopropylmethoxymethylsulfonyl)-4-methylaniline?
The canonical SMILES for 3-(cyclopropylmethoxymethylsulfonyl)-4-methylaniline is Cc1ccc(N)cc1S(=O)(=O)COCC1CC1.
What is the InChIKey of 3-(cyclopropylmethoxymethylsulfonyl)-4-methylaniline?
The InChIKey is DUBQSWLGVNJZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-9-2-5-11(13)6-12(9)17(14,15)8-16-7-10-3-4-10/h2,5-6,10H,3-4,7-8,13H2,1H3.
What are the key properties of 3-(cyclopropylmethoxymethylsulfonyl)-4-methylaniline?
3-(cyclopropylmethoxymethylsulfonyl)-4-methylaniline has a molecular weight of 255.34 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethoxymethylsulfonyl)-4-methylaniline is sourced from PubChem (CID 106931523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).