3-methoxy-4-(4-methylpentylsulfonyl)aniline

C13H21NO3S — CID 83163001

IUPAC3-methoxy-4-(4-methylpentylsulfonyl)aniline
SMILESCOc1cc(N)ccc1S(=O)(=O)CCCC(C)C
InChIInChI=1S/C13H21NO3S/c1-10(2)5-4-8-18(15,16)13-7-6-11(14)9-12(13)17-3/h6-7,9-10H,4-5,8,14H2,1-3H3
InChIKeyKTGBVSGWSIIVFQ-UHFFFAOYSA-N
MW271.38 g/mol
LogP2.49
Rot. Bonds6

About 3-methoxy-4-(4-methylpentylsulfonyl)aniline

3-methoxy-4-(4-methylpentylsulfonyl)aniline (PubChem CID 83163001) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 3-methoxy-4-(4-methylpentylsulfonyl)aniline.

Molecular Properties

Compound Name3-methoxy-4-(4-methylpentylsulfonyl)aniline
PubChem CID83163001
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name3-methoxy-4-(4-methylpentylsulfonyl)aniline
SMILESCOc1cc(N)ccc1S(=O)(=O)CCCC(C)C
InChIInChI=1S/C13H21NO3S/c1-10(2)5-4-8-18(15,16)13-7-6-11(14)9-12(13)17-3/h6-7,9-10H,4-5,8,14H2,1-3H3
InChIKeyKTGBVSGWSIIVFQ-UHFFFAOYSA-N
XLogP2.49
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 52.49
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-hexylsulfonyl-3-methoxyaniline
CID 81206633
5-(4-amino-2-methoxyphenyl)sulfonylpentanenitrile
CID 81206708
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CID 43258356
4-ethylsulfonyl-3-methoxyaniline
CID 81207779
3-methoxy-4-[3-(2-methoxyethoxy)propylsulfonyl]aniline
CID 103416112
3-methoxy-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
CID 81200862
4-(4-amino-2-methoxyphenyl)sulfonyl-2,2-dimethylbutanenitrile
CID 81206552
2-(4-amino-2-methoxyphenyl)sulfonyl-N-methyl-N-propan-2-ylacetamide
CID 81206794
1-[2-(4-amino-2-methoxyphenyl)sulfonylethyl]pyridin-2-one
CID 82899915
4-benzylsulfonyl-3-methoxyaniline
CID 81207616
5-amino-2-methoxy-N-(5-methylhexyl)benzenesulfonamide
CID 115324528
4-amino-2-methoxy-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 104758400

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(4-methylpentylsulfonyl)aniline?
The IUPAC name of 3-methoxy-4-(4-methylpentylsulfonyl)aniline (CID 83163001) is 3-methoxy-4-(4-methylpentylsulfonyl)aniline.
What is the SMILES notation for 3-methoxy-4-(4-methylpentylsulfonyl)aniline?
The canonical SMILES for 3-methoxy-4-(4-methylpentylsulfonyl)aniline is COc1cc(N)ccc1S(=O)(=O)CCCC(C)C.
What is the InChIKey of 3-methoxy-4-(4-methylpentylsulfonyl)aniline?
The InChIKey is KTGBVSGWSIIVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-10(2)5-4-8-18(15,16)13-7-6-11(14)9-12(13)17-3/h6-7,9-10H,4-5,8,14H2,1-3H3.
What are the key properties of 3-methoxy-4-(4-methylpentylsulfonyl)aniline?
3-methoxy-4-(4-methylpentylsulfonyl)aniline has a molecular weight of 271.38 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(4-methylpentylsulfonyl)aniline is sourced from PubChem (CID 83163001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).